[4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone

C31H48N6O — CID 11577238

IUPAC[4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone
SMILESCc1nnc(C(C)C)n1C1CCN(CC[C@@H](c2ccccc2)C2CCN(C(=O)C3CCNCC3)CC2)CC1
InChIInChI=1S/C31H48N6O/c1-23(2)30-34-33-24(3)37(30)28-13-18-35(19-14-28)20-15-29(25-7-5-4-6-8-25)26-11-21-36(22-12-26)31(38)27-9-16-32-17-10-27/h4-8,23,26-29,32H,9-22H2,1-3H3/t29-/m0/s1
InChIKeyVZLSURWOPAVCHH-LJAQVGFWSA-N
MW520.77 g/mol
LogP4.76
Rot. Bonds8

About [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone

[4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone (PubChem CID 11577238) has the molecular formula C31H48N6O and a molecular weight of 520.77 g/mol. Its IUPAC name is [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone
PubChem CID11577238
Molecular FormulaC31H48N6O
Molecular Weight520.77 g/mol
Exact Mass520.39
IUPAC Name[4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone
SMILESCc1nnc(C(C)C)n1C1CCN(CC[C@@H](c2ccccc2)C2CCN(C(=O)C3CCNCC3)CC2)CC1
InChIInChI=1S/C31H48N6O/c1-23(2)30-34-33-24(3)37(30)28-13-18-35(19-14-28)20-15-29(25-7-5-4-6-8-25)26-11-21-36(22-12-26)31(38)27-9-16-32-17-10-27/h4-8,23,26-29,32H,9-22H2,1-3H3/t29-/m0/s1
InChIKeyVZLSURWOPAVCHH-LJAQVGFWSA-N
XLogP4.76
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.77
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone with MolForge

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Related Compounds

4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]-1-methylsulfonylpiperidine
CID 11634516
4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidine
CID 45097111
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-piperidin-4-ylpropyl]piperidin-4-yl]acetamide
CID 58919605
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenyl-3-piperidin-4-ylpropyl)piperidin-4-yl]acetamide
CID 18442950
piperidin-4-yl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103797757
(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine
CID 11245572
3,3-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide
CID 44565038
N-[(1S)-3-[(2S,4R)-4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-2-propylpiperidin-1-yl]-1-phenylpropyl]butanamide;molecular hydrogen
CID 145087449
N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]-1,1-dioxothiane-4-carboxamide
CID 44564983
3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine
CID 142004087
4-[1-(3,5-difluorophenyl)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]butyl]-1-methylsulfonylpiperidine
CID 73027183
[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-piperidin-4-ylmethanone
CID 129371132

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone (CID 11577238) is [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone is Cc1nnc(C(C)C)n1C1CCN(CC[C@@H](c2ccccc2)C2CCN(C(=O)C3CCNCC3)CC2)CC1.
What is the InChIKey of [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is VZLSURWOPAVCHH-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H48N6O/c1-23(2)30-34-33-24(3)37(30)28-13-18-35(19-14-28)20-15-29(25-7-5-4-6-8-25)26-11-21-36(22-12-26)31(38)27-9-16-32-17-10-27/h4-8,23,26-29,32H,9-22H2,1-3H3/t29-/m0/s1.
What are the key properties of [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone?
[4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 520.77 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropyl]piperidin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 11577238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).