3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

C25H27F4N3O2 — CID 166970271

IUPAC3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3[C@@H]4CC[C@H](C)[C@H]3C[C@@H](N)C4)c2)ccc1F
InChIInChI=1S/C25H27F4N3O2/c1-13-3-6-18-11-16(30)12-22(13)32(18)24(34)25(28,29)19-10-15(4-7-21(19)27)23(33)31-17-5-8-20(26)14(2)9-17/h4-5,7-10,13,16,18,22H,3,6,11-12,30H2,1-2H3,(H,31,33)/t13-,16-,18+,22+/m0/s1
InChIKeyFAUZOCLTUYMFOQ-GMWHKMPYSA-N
MW477.50 g/mol
LogP4.73
Rot. Bonds4

About 3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 166970271) has the molecular formula C25H27F4N3O2 and a molecular weight of 477.50 g/mol. Its IUPAC name is 3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
PubChem CID166970271
Molecular FormulaC25H27F4N3O2
Molecular Weight477.50 g/mol
Exact Mass477.20
IUPAC Name3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3[C@@H]4CC[C@H](C)[C@H]3C[C@@H](N)C4)c2)ccc1F
InChIInChI=1S/C25H27F4N3O2/c1-13-3-6-18-11-16(30)12-22(13)32(18)24(34)25(28,29)19-10-15(4-7-21(19)27)23(33)31-17-5-8-20(26)14(2)9-17/h4-5,7-10,13,16,18,22H,3,6,11-12,30H2,1-2H3,(H,31,33)/t13-,16-,18+,22+/m0/s1
InChIKeyFAUZOCLTUYMFOQ-GMWHKMPYSA-N
XLogP4.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(1S,5R)-3-acetamido-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;tert-butyl N-[(1S,5R)-8-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 163607087
3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302032
3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302367
3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide
CID 142605744
4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302775
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688435
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide
CID 139302084
N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
CID 158209856
3-[2-(5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-11-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-oxo-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)ethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 163780303
4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688547
3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302369

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The IUPAC name of 3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 166970271) is 3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.
What is the SMILES notation for 3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The canonical SMILES for 3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3[C@@H]4CC[C@H](C)[C@H]3C[C@@H](N)C4)c2)ccc1F.
What is the InChIKey of 3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
The InChIKey is FAUZOCLTUYMFOQ-GMWHKMPYSA-N. The full InChI is InChI=1S/C25H27F4N3O2/c1-13-3-6-18-11-16(30)12-22(13)32(18)24(34)25(28,29)19-10-15(4-7-21(19)27)23(33)31-17-5-8-20(26)14(2)9-17/h4-5,7-10,13,16,18,22H,3,6,11-12,30H2,1-2H3,(H,31,33)/t13-,16-,18+,22+/m0/s1.
What are the key properties of 3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?
3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 477.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 166970271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).