2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide

C31H40F2N2O2 — CID 170414329

IUPAC2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide
SMILESCC(=O)C1(CC(=O)N(c2ccccc2)C2CCCC(F)(F)C2)CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C31H40F2N2O2/c1-23(2)26-13-11-25(12-14-26)22-34-18-16-30(17-19-34,24(3)36)21-29(37)35(27-8-5-4-6-9-27)28-10-7-15-31(32,33)20-28/h4-6,8-9,11-14,23,28H,7,10,15-22H2,1-3H3
InChIKeyNQVHTGZEAPFVQP-UHFFFAOYSA-N
MW510.67 g/mol
LogP6.98
Rot. Bonds8

About 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide

2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide (PubChem CID 170414329) has the molecular formula C31H40F2N2O2 and a molecular weight of 510.67 g/mol. Its IUPAC name is 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide
PubChem CID170414329
Molecular FormulaC31H40F2N2O2
Molecular Weight510.67 g/mol
Exact Mass510.31
IUPAC Name2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide
SMILESCC(=O)C1(CC(=O)N(c2ccccc2)C2CCCC(F)(F)C2)CCN(Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C31H40F2N2O2/c1-23(2)26-13-11-25(12-14-26)22-34-18-16-30(17-19-34,24(3)36)21-29(37)35(27-8-5-4-6-9-27)28-10-7-15-31(32,33)20-28/h4-6,8-9,11-14,23,28H,7,10,15-22H2,1-3H3
InChIKeyNQVHTGZEAPFVQP-UHFFFAOYSA-N
XLogP6.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide with MolForge

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Related Compounds

1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170355438
methyl 4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylate
CID 170342147
4-acetyl-4-[2-(N-cyclopentylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide
CID 170414297
4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid
CID 175966846
4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
CID 170414125
4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 170355389
N-(3-fluoro-4-methylphenyl)-2-methyl-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]propanamide
CID 46054442
3-[(4-propan-2-ylphenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363416
methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate
CID 170355482
4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide
CID 170414295
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
N-(4-methylphenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
CID 42858227

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide?
The IUPAC name of 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide (CID 170414329) is 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide.
What is the SMILES notation for 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide?
The canonical SMILES for 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide is CC(=O)C1(CC(=O)N(c2ccccc2)C2CCCC(F)(F)C2)CCN(Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide?
The InChIKey is NQVHTGZEAPFVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N2O2/c1-23(2)26-13-11-25(12-14-26)22-34-18-16-30(17-19-34,24(3)36)21-29(37)35(27-8-5-4-6-9-27)28-10-7-15-31(32,33)20-28/h4-6,8-9,11-14,23,28H,7,10,15-22H2,1-3H3.
What are the key properties of 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide?
2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide has a molecular weight of 510.67 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-N-(3,3-difluorocyclohexyl)-N-phenylacetamide is sourced from PubChem (CID 170414329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).