(2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide

C27H39N5O2 — CID 121345932

IUPAC(2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCC(=O)N(C)[C@@H]2c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C27H39N5O2/c1-17-9-13-21(18(2)16-17)28-26(34)20-12-14-23(33)31(6)24(20)25-30-29-22(32(25)19-10-11-19)8-7-15-27(3,4)5/h9,13,16,19-20,24H,7-8,10-12,14-15H2,1-6H3,(H,28,34)/t20-,24-/m0/s1
InChIKeyCOCNCCKKPMKJRG-RDPSFJRHSA-N
MW465.64 g/mol
LogP5.15
Rot. Bonds7

About (2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide

(2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide (PubChem CID 121345932) has the molecular formula C27H39N5O2 and a molecular weight of 465.64 g/mol. Its IUPAC name is (2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
PubChem CID121345932
Molecular FormulaC27H39N5O2
Molecular Weight465.64 g/mol
Exact Mass465.31
IUPAC Name(2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCC(=O)N(C)[C@@H]2c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C27H39N5O2/c1-17-9-13-21(18(2)16-17)28-26(34)20-12-14-23(33)31(6)24(20)25-30-29-22(32(25)19-10-11-19)8-7-15-27(3,4)5/h9,13,16,19-20,24H,7-8,10-12,14-15H2,1-6H3,(H,28,34)/t20-,24-/m0/s1
InChIKeyCOCNCCKKPMKJRG-RDPSFJRHSA-N
XLogP5.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 121345716
tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 121345789
acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide
CID 144615147
(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345936
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide
CID 144615400
(3S,4S)-1-acetyl-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide
CID 121346240
1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 161129310
(4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6-hydroxy-6-methylheptan-2-one
CID 158253689
(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one
CID 160590161
4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 153101298
trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide
CID 121345749
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345451

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide (CID 121345932) is (2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCC(=O)N(C)[C@@H]2c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1.
What is the InChIKey of (2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide?
The InChIKey is COCNCCKKPMKJRG-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H39N5O2/c1-17-9-13-21(18(2)16-17)28-26(34)20-12-14-23(33)31(6)24(20)25-30-29-22(32(25)19-10-11-19)8-7-15-27(3,4)5/h9,13,16,19-20,24H,7-8,10-12,14-15H2,1-6H3,(H,28,34)/t20-,24-/m0/s1.
What are the key properties of (2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide?
(2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 121345932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).