3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C31H41F3N6O3 — CID 58200996

IUPAC3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N2CCCCC2=O)n1
InChIInChI=1S/C31H41F3N6O3/c1-39-15-12-22(13-16-39)36-29(42)21-10-11-24(27(18-21)43-2)37-30-35-19-23(31(32,33)34)25(38-30)17-20-7-3-4-8-26(20)40-14-6-5-9-28(40)41/h10-11,18-20,22,26H,3-9,12-17H2,1-2H3,(H,36,42)(H,35,37,38)/t20-,26+/m0/s1
InChIKeyRQYBMYRVWWMBQT-RXFWQSSRSA-N
MW602.70 g/mol
LogP5.19
Rot. Bonds8

About 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58200996) has the molecular formula C31H41F3N6O3 and a molecular weight of 602.70 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58200996
Molecular FormulaC31H41F3N6O3
Molecular Weight602.70 g/mol
Exact Mass602.32
IUPAC Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N2CCCCC2=O)n1
InChIInChI=1S/C31H41F3N6O3/c1-39-15-12-22(13-16-39)36-29(42)21-10-11-24(27(18-21)43-2)37-30-35-19-23(31(32,33)34)25(38-30)17-20-7-3-4-8-26(20)40-14-6-5-9-28(40)41/h10-11,18-20,22,26H,3-9,12-17H2,1-2H3,(H,36,42)(H,35,37,38)/t20-,26+/m0/s1
InChIKeyRQYBMYRVWWMBQT-RXFWQSSRSA-N
XLogP5.19
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

Bi 2536
CID 11364421
Ifebemtinib
CID 46207957
Tak-960
CID 53357478
Ro3280
CID 25015677
Volasertib
CID 10461508
Xmd17-109
CID 71604307
Narmafotinib
CID 60162119
p-(18F)MPPF
CID 5352127
Gne-7915
CID 58539171
(4-{[4-(Cyclopropylamino)-5-(Trifluoromethyl)pyrimidin-2-Yl]amino}-2-Fluoro-5-Methoxyphenyl)(Morpholin-4-Yl)methanone
CID 71451847
Pyridinyl pyrimidine 40
CID 11655925
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58200996) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N2CCCCC2=O)n1.
What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is RQYBMYRVWWMBQT-RXFWQSSRSA-N. The full InChI is InChI=1S/C31H41F3N6O3/c1-39-15-12-22(13-16-39)36-29(42)21-10-11-24(27(18-21)43-2)37-30-35-19-23(31(32,33)34)25(38-30)17-20-7-3-4-8-26(20)40-14-6-5-9-28(40)41/h10-11,18-20,22,26H,3-9,12-17H2,1-2H3,(H,36,42)(H,35,37,38)/t20-,26+/m0/s1.
What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 602.70 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58200996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).