N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

C62H68ClF3N10O6 — CID 162132631

IUPACN-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cc2nc(Cc3ccc(C4CC5CCC(C4)N5C(C)=O)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2C)c1.COc1cc(C2CC3CCC(C2)N3C(C)=O)ccc1N
InChIInChI=1S/C32H33F3N4O3.C16H22N2O2.C14H13ClN4O/c1-4-31(41)37-24-7-5-6-20(12-24)13-28-27(32(33,34)35)18-36-30(38-28)17-22-9-8-21(16-29(22)42-3)23-14-25-10-11-26(15-23)39(25)19(2)40;1-10(19)18-13-4-5-14(18)8-12(7-13)11-3-6-15(17)16(9-11)20-2;1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13/h4-9,12,16,18,23,25-26H,1,10-11,13-15,17H2,2-3H3,(H,37,41);3,6,9,12-14H,4-5,7-8,17H2,1-2H3;3-8H,1H2,2H3,(H,17,20)(H,16,18,19)
InChIKeyZIWBKGXNFOCCCS-UHFFFAOYSA-N
MW1141.74 g/mol
LogP11.91
Rot. Bonds14

About N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 162132631) has the molecular formula C62H68ClF3N10O6 and a molecular weight of 1141.74 g/mol. Its IUPAC name is N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID162132631
Molecular FormulaC62H68ClF3N10O6
Molecular Weight1141.74 g/mol
Exact Mass1140.50
IUPAC NameN-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cc2nc(Cc3ccc(C4CC5CCC(C4)N5C(C)=O)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2C)c1.COc1cc(C2CC3CCC(C2)N3C(C)=O)ccc1N
InChIInChI=1S/C32H33F3N4O3.C16H22N2O2.C14H13ClN4O/c1-4-31(41)37-24-7-5-6-20(12-24)13-28-27(32(33,34)35)18-36-30(38-28)17-22-9-8-21(16-29(22)42-3)23-14-25-10-11-26(15-23)39(25)19(2)40;1-10(19)18-13-4-5-14(18)8-12(7-13)11-3-6-15(17)16(9-11)20-2;1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13/h4-9,12,16,18,23,25-26H,1,10-11,13-15,17H2,2-3H3,(H,37,41);3,6,9,12-14H,4-5,7-8,17H2,1-2H3;3-8H,1H2,2H3,(H,17,20)(H,16,18,19)
InChIKeyZIWBKGXNFOCCCS-UHFFFAOYSA-N
XLogP11.91
TPSA206.89 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.74
LogP ≤ 511.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (CID 162132631) is N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cc2nc(Cc3ccc(C4CC5CCC(C4)N5C(C)=O)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2C)c1.COc1cc(C2CC3CCC(C2)N3C(C)=O)ccc1N.
What is the InChIKey of N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is ZIWBKGXNFOCCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O3.C16H22N2O2.C14H13ClN4O/c1-4-31(41)37-24-7-5-6-20(12-24)13-28-27(32(33,34)35)18-36-30(38-28)17-22-9-8-21(16-29(22)42-3)23-14-25-10-11-26(15-23)39(25)19(2)40;1-10(19)18-13-4-5-14(18)8-12(7-13)11-3-6-15(17)16(9-11)20-2;1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13/h4-9,12,16,18,23,25-26H,1,10-11,13-15,17H2,2-3H3,(H,37,41);3,6,9,12-14H,4-5,7-8,17H2,1-2H3;3-8H,1H2,2H3,(H,17,20)(H,16,18,19).
What are the key properties of N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 1141.74 g/mol, XLogP of 11.91, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;1-[3-(4-amino-3-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162132631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).