N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide

C42H52BrF2N3O3 — CID 143013168

IUPACN-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide
SMILESCC[C@@H](CCc1ccccc1)C1(C(=O)N(Cc2ccc(Br)cc2)C(C)=O)CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
InChIInChI=1S/C42H52BrF2N3O3/c1-3-36(17-14-32-10-6-4-7-11-32)41(40(51)48(31(2)49)30-33-15-18-37(43)19-16-33)25-28-47(29-26-41)27-22-38(34-12-8-5-9-13-34)46-39(50)35-20-23-42(44,45)24-21-35/h4-13,15-16,18-19,35-36,38H,3,14,17,20-30H2,1-2H3,(H,46,50)/t36-,38-/m0/s1
InChIKeyBUVIVADXOBHYLC-BAEGBANDSA-N
MW764.80 g/mol
LogP9.14
Rot. Bonds14

About N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide

N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide (PubChem CID 143013168) has the molecular formula C42H52BrF2N3O3 and a molecular weight of 764.80 g/mol. Its IUPAC name is N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide
PubChem CID143013168
Molecular FormulaC42H52BrF2N3O3
Molecular Weight764.80 g/mol
Exact Mass763.32
IUPAC NameN-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide
SMILESCC[C@@H](CCc1ccccc1)C1(C(=O)N(Cc2ccc(Br)cc2)C(C)=O)CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1
InChIInChI=1S/C42H52BrF2N3O3/c1-3-36(17-14-32-10-6-4-7-11-32)41(40(51)48(31(2)49)30-33-15-18-37(43)19-16-33)25-28-47(29-26-41)27-22-38(34-12-8-5-9-13-34)46-39(50)35-20-23-42(44,45)24-21-35/h4-13,15-16,18-19,35-36,38H,3,14,17,20-30H2,1-2H3,(H,46,50)/t36-,38-/m0/s1
InChIKeyBUVIVADXOBHYLC-BAEGBANDSA-N
XLogP9.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.80
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

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
4,4-difluoro-N-[(1S)-1-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]piperidin-1-yl]propyl]cyclohexane-1-carboxamide
CID 25205931
N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 11353407
N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide;cyclopentanecarboxylic acid
CID 163415922
N-[(1S)-3-[4-[[2-(4-cyanophenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide;methane
CID 158873935
1-[(4-bromophenyl)methyl]-N-(3-methyl-1-phenylbutyl)piperidine-4-carboxamide
CID 46776584
N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 91089567
N-[1-phenyl-3-[4-(2-phenylpropanoylamino)piperidin-1-yl]propyl]cyclobutanecarboxamide
CID 23570398
4-(1,3-diphenylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674093
N-[(1S)-3-(2',4'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827727
N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827681
N-[(1S)-3-(1'-benzyl-3'-ethyl-2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827666

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide (CID 143013168) is N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide is CC[C@@H](CCc1ccccc1)C1(C(=O)N(Cc2ccc(Br)cc2)C(C)=O)CCN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1.
What is the InChIKey of N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide?
The InChIKey is BUVIVADXOBHYLC-BAEGBANDSA-N. The full InChI is InChI=1S/C42H52BrF2N3O3/c1-3-36(17-14-32-10-6-4-7-11-32)41(40(51)48(31(2)49)30-33-15-18-37(43)19-16-33)25-28-47(29-26-41)27-22-38(34-12-8-5-9-13-34)46-39(50)35-20-23-42(44,45)24-21-35/h4-13,15-16,18-19,35-36,38H,3,14,17,20-30H2,1-2H3,(H,46,50)/t36-,38-/m0/s1.
What are the key properties of N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide?
N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide has a molecular weight of 764.80 g/mol, XLogP of 9.14, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[(4-bromophenyl)methyl]-1-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-4-[(3S)-1-phenylpentan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 143013168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).