1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide

C29H44N6O2 — CID 44564984

IUPAC1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@@H](CC(C)N2CCC(n3c(C)nnc3C(C)C)CC2)c2ccccc2)CC1
InChIInChI=1S/C29H44N6O2/c1-20(2)28-32-31-22(4)35(28)26-13-17-33(18-14-26)21(3)19-27(24-9-7-6-8-10-24)30-29(37)25-11-15-34(16-12-25)23(5)36/h6-10,20-21,25-27H,11-19H2,1-5H3,(H,30,37)/t21?,27-/m0/s1
InChIKeyIJHNPMJDKOVWNS-YQAGWJQESA-N
MW508.71 g/mol
LogP4.24
Rot. Bonds8

About 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide

1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide (PubChem CID 44564984) has the molecular formula C29H44N6O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide
PubChem CID44564984
Molecular FormulaC29H44N6O2
Molecular Weight508.71 g/mol
Exact Mass508.35
IUPAC Name1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@@H](CC(C)N2CCC(n3c(C)nnc3C(C)C)CC2)c2ccccc2)CC1
InChIInChI=1S/C29H44N6O2/c1-20(2)28-32-31-22(4)35(28)26-13-17-33(18-14-26)21(3)19-27(24-9-7-6-8-10-24)30-29(37)25-11-15-34(16-12-25)23(5)36/h6-10,20-21,25-27H,11-19H2,1-5H3,(H,30,37)/t21?,27-/m0/s1
InChIKeyIJHNPMJDKOVWNS-YQAGWJQESA-N
XLogP4.24
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3H)maraviroc
CID 3002977
4,4-difluoro-N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-1-cyclohexanecarboxamide
CID 483407
Celsentri (Maraviroc)
CID 22570509
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclopentanecarboxamide
CID 11988311
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
CID 44564930
4,4-difluoro-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
CID 44565037
3,3-difluoro-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclobutanecarboxamide
CID 44565038
3,3-difluoro-N-((1S,3R)-3-(4-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44565080
N-[(1S)-3-[3-[3-(10-azidodecyl)-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 76335673
N-[(1S)-3-[3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclobutanecarboxamide
CID 473665
N-[(1S)-3-[3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclopentanecarboxamide
CID 473690
Butanamide, 4,4,4-trifluoro-N-[(1S)-3-[3-[3-methyl-5-isopropyl-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-
CID 473702

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide (CID 44564984) is 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N[C@@H](CC(C)N2CCC(n3c(C)nnc3C(C)C)CC2)c2ccccc2)CC1.
What is the InChIKey of 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide?
The InChIKey is IJHNPMJDKOVWNS-YQAGWJQESA-N. The full InChI is InChI=1S/C29H44N6O2/c1-20(2)28-32-31-22(4)35(28)26-13-17-33(18-14-26)21(3)19-27(24-9-7-6-8-10-24)30-29(37)25-11-15-34(16-12-25)23(5)36/h6-10,20-21,25-27H,11-19H2,1-5H3,(H,30,37)/t21?,27-/m0/s1.
What are the key properties of 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide?
1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide has a molecular weight of 508.71 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]piperidine-4-carboxamide is sourced from PubChem (CID 44564984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).