(3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

C32H39F3N6O2 — CID 155564067

IUPAC(3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1cc(Nc2cc(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ccn2)ccc1NC1CCN(C)CC1
InChIInChI=1S/C32H39F3N6O2/c1-22-18-26(7-10-29(22)38-25-12-16-40(2)17-13-25)39-30-19-27(11-14-36-30)41-15-3-4-24(21-41)31(42)37-20-23-5-8-28(9-6-23)43-32(33,34)35/h5-11,14,18-19,24-25,38H,3-4,12-13,15-17,20-21H2,1-2H3,(H,36,39)(H,37,42)/t24-/m0/s1
InChIKeyDFVKZHFSOAJABY-DEOSSOPVSA-N
MW596.70 g/mol
LogP6.07
Rot. Bonds9

About (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

(3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 155564067) has the molecular formula C32H39F3N6O2 and a molecular weight of 596.70 g/mol. Its IUPAC name is (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
PubChem CID155564067
Molecular FormulaC32H39F3N6O2
Molecular Weight596.70 g/mol
Exact Mass596.31
IUPAC Name(3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1cc(Nc2cc(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ccn2)ccc1NC1CCN(C)CC1
InChIInChI=1S/C32H39F3N6O2/c1-22-18-26(7-10-29(22)38-25-12-16-40(2)17-13-25)39-30-19-27(11-14-36-30)41-15-3-4-24(21-41)31(42)37-20-23-5-8-28(9-6-23)43-32(33,34)35/h5-11,14,18-19,24-25,38H,3-4,12-13,15-17,20-21H2,1-2H3,(H,36,39)(H,37,42)/t24-/m0/s1
InChIKeyDFVKZHFSOAJABY-DEOSSOPVSA-N
XLogP6.07
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 155541340
1-pyrazin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 46573519
1-(1-methyl-6-oxopyridazin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 91909571
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 90612073
(3R)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 51937754
(3R)-N-[(4-propan-2-yloxyphenyl)methyl]-1-pyridin-4-ylpiperidine-3-carboxamide
CID 92882182
(3S)-N-[(4-methoxyphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452707
N-[(4-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221424
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 134799744
(3S)-N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53495177
(3R)-N-[(4-chlorophenyl)methyl]-1-pyridin-4-ylpiperidine-3-carboxamide
CID 92882098
1-(4-methylpyrimidin-2-yl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 53102086

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (CID 155564067) is (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is Cc1cc(Nc2cc(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ccn2)ccc1NC1CCN(C)CC1.
What is the InChIKey of (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is DFVKZHFSOAJABY-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H39F3N6O2/c1-22-18-26(7-10-29(22)38-25-12-16-40(2)17-13-25)39-30-19-27(11-14-36-30)41-15-3-4-24(21-41)31(42)37-20-23-5-8-28(9-6-23)43-32(33,34)35/h5-11,14,18-19,24-25,38H,3-4,12-13,15-17,20-21H2,1-2H3,(H,36,39)(H,37,42)/t24-/m0/s1.
What are the key properties of (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 596.70 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]-4-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 155564067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).