3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

C99H96F16N10O13S — CID 159211701

IUPAC3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESC=C(OC)N1CC2COCC(C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.CC(=O)CC1(O)CC2CCC(C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.CCC1(O)CC2CCC(C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.Cc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(C)c3)ccc1F)CC2
InChIInChI=1S/C26H26F4N2O4.C25H25F4N3O4.C25H26F4N2O3.C23H19F4N3O2S/c1-14-9-17(4-8-21(14)27)31-23(34)16-3-7-22(28)20(10-16)26(29,30)24(35)32-18-5-6-19(32)13-25(36,12-18)11-15(2)33;1-14-8-17(5-7-21(14)26)30-23(33)16-4-6-22(27)20(9-16)25(28,29)24(34)32-18-10-31(15(2)35-3)11-19(32)13-36-12-18;1-3-24(34)12-17-6-7-18(13-24)31(17)23(33)25(28,29)19-11-15(4-8-21(19)27)22(32)30-16-5-9-20(26)14(2)10-16;1-12-9-15(4-6-17(12)24)29-21(31)14-3-5-18(25)16(10-14)23(26,27)22(32)30-8-7-19-20(11-30)33-13(2)28-19/h3-4,7-10,18-19,36H,5-6,11-13H2,1-2H3,(H,31,34);4-9,18-19H,2,10-13H2,1,3H3,(H,30,33);4-5,8-11,17-18,34H,3,6-7,12-13H2,1-2H3,(H,30,32);3-6,9-10H,7-8,11H2,1-2H3,(H,29,31)
InChIKeyKQOLMUVMJQRCGT-UHFFFAOYSA-N
MW1969.95 g/mol
LogP18.01
Rot. Bonds21

About 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 159211701) has the molecular formula C99H96F16N10O13S and a molecular weight of 1969.95 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID159211701
Molecular FormulaC99H96F16N10O13S
Molecular Weight1969.95 g/mol
Exact Mass1968.66
IUPAC Name3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESC=C(OC)N1CC2COCC(C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.CC(=O)CC1(O)CC2CCC(C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.CCC1(O)CC2CCC(C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.Cc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(C)c3)ccc1F)CC2
InChIInChI=1S/C26H26F4N2O4.C25H25F4N3O4.C25H26F4N2O3.C23H19F4N3O2S/c1-14-9-17(4-8-21(14)27)31-23(34)16-3-7-22(28)20(10-16)26(29,30)24(35)32-18-5-6-19(32)13-25(36,12-18)11-15(2)33;1-14-8-17(5-7-21(14)26)30-23(33)16-4-6-22(27)20(9-16)25(28,29)24(34)32-18-10-31(15(2)35-3)11-19(32)13-36-12-18;1-3-24(34)12-17-6-7-18(13-24)31(17)23(33)25(28,29)19-11-15(4-8-21(19)27)22(32)30-16-5-9-20(26)14(2)10-16;1-12-9-15(4-6-17(12)24)29-21(31)14-3-5-18(25)16(10-14)23(26,27)22(32)30-8-7-19-20(11-30)33-13(2)28-19/h3-4,7-10,18-19,36H,5-6,11-13H2,1-2H3,(H,31,34);4-9,18-19H,2,10-13H2,1,3H3,(H,30,33);4-5,8-11,17-18,34H,3,6-7,12-13H2,1-2H3,(H,30,32);3-6,9-10H,7-8,11H2,1-2H3,(H,29,31)
InChIKeyKQOLMUVMJQRCGT-UHFFFAOYSA-N
XLogP18.01
TPSA289.76 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms139
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001969.95
LogP ≤ 518.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 159211701) is 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is C=C(OC)N1CC2COCC(C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.CC(=O)CC1(O)CC2CCC(C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.CCC1(O)CC2CCC(C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.Cc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(C)c3)ccc1F)CC2.
What is the InChIKey of 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is KQOLMUVMJQRCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N2O4.C25H25F4N3O4.C25H26F4N2O3.C23H19F4N3O2S/c1-14-9-17(4-8-21(14)27)31-23(34)16-3-7-22(28)20(10-16)26(29,30)24(35)32-18-5-6-19(32)13-25(36,12-18)11-15(2)33;1-14-8-17(5-7-21(14)26)30-23(33)16-4-6-22(27)20(9-16)25(28,29)24(34)32-18-10-31(15(2)35-3)11-19(32)13-36-12-18;1-3-24(34)12-17-6-7-18(13-24)31(17)23(33)25(28,29)19-11-15(4-8-21(19)27)22(32)30-16-5-9-20(26)14(2)10-16;1-12-9-15(4-6-17(12)24)29-21(31)14-3-5-18(25)16(10-14)23(26,27)22(32)30-8-7-19-20(11-30)33-13(2)28-19/h3-4,7-10,18-19,36H,5-6,11-13H2,1-2H3,(H,31,34);4-9,18-19H,2,10-13H2,1,3H3,(H,30,33);4-5,8-11,17-18,34H,3,6-7,12-13H2,1-2H3,(H,30,32);3-6,9-10H,7-8,11H2,1-2H3,(H,29,31).
What are the key properties of 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 1969.95 g/mol, XLogP of 18.01, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-[3-hydroxy-3-(2-oxopropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-[7-(1-methoxyethenyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-(3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 159211701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).