(3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide

C28H41N5O2 — CID 121345716

IUPAC(3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCC(=O)N1CC[C@H](c2nnc(CCCC(C)(C)C)n2C2CC2)[C@@H](C(=O)Nc2ccc(C)cc2C)C1
InChIInChI=1S/C28H41N5O2/c1-18-9-12-24(19(2)16-18)29-27(35)23-17-32(20(3)34)15-13-22(23)26-31-30-25(33(26)21-10-11-21)8-7-14-28(4,5)6/h9,12,16,21-23H,7-8,10-11,13-15,17H2,1-6H3,(H,29,35)/t22-,23-/m0/s1
InChIKeyYADZSOUMFIUNQW-GOTSBHOMSA-N
MW479.67 g/mol
LogP5.19
Rot. Bonds7

About (3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide

(3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 121345716) has the molecular formula C28H41N5O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is (3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
PubChem CID121345716
Molecular FormulaC28H41N5O2
Molecular Weight479.67 g/mol
Exact Mass479.33
IUPAC Name(3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCC(=O)N1CC[C@H](c2nnc(CCCC(C)(C)C)n2C2CC2)[C@@H](C(=O)Nc2ccc(C)cc2C)C1
InChIInChI=1S/C28H41N5O2/c1-18-9-12-24(19(2)16-18)29-27(35)23-17-32(20(3)34)15-13-22(23)26-31-30-25(33(26)21-10-11-21)8-7-14-28(4,5)6/h9,12,16,21-23H,7-8,10-11,13-15,17H2,1-6H3,(H,29,35)/t22-,23-/m0/s1
InChIKeyYADZSOUMFIUNQW-GOTSBHOMSA-N
XLogP5.19
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
(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
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
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxylate
CID 121340265
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
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide
CID 144615400
1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 158956125
1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 159714215
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
4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 153101298

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (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) is (3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide is CC(=O)N1CC[C@H](c2nnc(CCCC(C)(C)C)n2C2CC2)[C@@H](C(=O)Nc2ccc(C)cc2C)C1.
What is the InChIKey of (3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is YADZSOUMFIUNQW-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H41N5O2/c1-18-9-12-24(19(2)16-18)29-27(35)23-17-32(20(3)34)15-13-22(23)26-31-30-25(33(26)21-10-11-21)8-7-14-28(4,5)6/h9,12,16,21-23H,7-8,10-11,13-15,17H2,1-6H3,(H,29,35)/t22-,23-/m0/s1.
What are the key properties of (3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
(3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 479.67 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 121345716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).