N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane

C31H40F2N4O2 — CID 158873935

IUPACN-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane
SMILESC.N#Cc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H36F2N4O2.CH4/c31-30(32)15-10-25(11-16-30)29(38)35-27(24-4-2-1-3-5-24)14-19-36-17-12-26(13-18-36)34-28(37)20-22-6-8-23(21-33)9-7-22;/h1-9,25-27H,10-20H2,(H,34,37)(H,35,38);1H4/t27-;/m0./s1
InChIKeyJCERMUNASXZFQH-YCBFMBTMSA-N
MW538.68 g/mol
LogP5.39
Rot. Bonds9

About N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane

N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane (PubChem CID 158873935) has the molecular formula C31H40F2N4O2 and a molecular weight of 538.68 g/mol. Its IUPAC name is N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane.

Molecular Properties

Compound NameN-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane
PubChem CID158873935
Molecular FormulaC31H40F2N4O2
Molecular Weight538.68 g/mol
Exact Mass538.31
IUPAC NameN-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane
SMILESC.N#Cc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H36F2N4O2.CH4/c31-30(32)15-10-25(11-16-30)29(38)35-27(24-4-2-1-3-5-24)14-19-36-17-12-26(13-18-36)34-28(37)20-22-6-8-23(21-33)9-7-22;/h1-9,25-27H,10-20H2,(H,34,37)(H,35,38);1H4/t27-;/m0./s1
InChIKeyJCERMUNASXZFQH-YCBFMBTMSA-N
XLogP5.39
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-difluoro-N-[(1S)-1-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]propyl]cyclohexane-1-carboxamide
CID 25205931
2-(4-cyanophenyl)-N-[1-(3,3-diphenylpropyl)piperidin-4-yl]acetamide
CID 25206081
N-[1-phenyl-3-[4-(2-phenylpropanoylamino)piperidin-1-yl]propyl]cyclobutanecarboxamide
CID 23570398
N-[3-[(3S)-3-[[2-(4-methoxyphenyl)acetyl]amino]pyrrolidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 58631033
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 25205927
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25205776
N-[(1S)-3-[1-benzyl-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59691530
N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide
CID 143243544
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-(4-sulfamoylphenyl)acetamide
CID 25205608
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide
CID 10142994
4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 58969799
2-(4-fluorophenyl)-N-[1-[(3S)-3-(3-fluorophenyl)-3-(methylamino)propyl]piperidin-4-yl]acetamide
CID 58631035

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane?
The IUPAC name of N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane (CID 158873935) is N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane.
What is the SMILES notation for N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane?
The canonical SMILES for N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane is C.N#Cc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC(F)(F)CC3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane?
The InChIKey is JCERMUNASXZFQH-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H36F2N4O2.CH4/c31-30(32)15-10-25(11-16-30)29(38)35-27(24-4-2-1-3-5-24)14-19-36-17-12-26(13-18-36)34-28(37)20-22-6-8-23(21-33)9-7-22;/h1-9,25-27H,10-20H2,(H,34,37)(H,35,38);1H4/t27-;/m0./s1.
What are the key properties of N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane?
N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane has a molecular weight of 538.68 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane is sourced from PubChem (CID 158873935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).