(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

C26H36F3N5O2 — CID 121346240

IUPAC(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
SMILESCC(=O)N1C[C@@H](C(=O)Nc2ccc(C)cc2C)[C@H](c2nnc(CCCC(C)(C)C)n2CC(F)(F)F)C1
InChIInChI=1S/C26H36F3N5O2/c1-16-9-10-21(17(2)12-16)30-24(36)20-14-33(18(3)35)13-19(20)23-32-31-22(8-7-11-25(4,5)6)34(23)15-26(27,28)29/h9-10,12,19-20H,7-8,11,13-15H2,1-6H3,(H,30,36)/t19-,20-/m1/s1
InChIKeyLQQXPHHVDADDJZ-WOJBJXKFSA-N
MW507.60 g/mol
LogP5.03
Rot. Bonds7

About (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

(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 (PubChem CID 121346240) has the molecular formula C26H36F3N5O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121346240
Molecular FormulaC26H36F3N5O2
Molecular Weight507.60 g/mol
Exact Mass507.28
IUPAC Name(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
SMILESCC(=O)N1C[C@@H](C(=O)Nc2ccc(C)cc2C)[C@H](c2nnc(CCCC(C)(C)C)n2CC(F)(F)F)C1
InChIInChI=1S/C26H36F3N5O2/c1-16-9-10-21(17(2)12-16)30-24(36)20-14-33(18(3)35)13-19(20)23-32-31-22(8-7-11-25(4,5)6)34(23)15-26(27,28)29/h9-10,12,19-20H,7-8,11,13-15H2,1-6H3,(H,30,36)/t19-,20-/m1/s1
InChIKeyLQQXPHHVDADDJZ-WOJBJXKFSA-N
XLogP5.03
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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
(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
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
(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
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
cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93344028
4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 158801167
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 32812975
1-N-(2,4-dimethylphenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140799

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1C[C@@H](C(=O)Nc2ccc(C)cc2C)[C@H](c2nnc(CCCC(C)(C)C)n2CC(F)(F)F)C1.
What is the InChIKey of (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?
The InChIKey is LQQXPHHVDADDJZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H36F3N5O2/c1-16-9-10-21(17(2)12-16)30-24(36)20-14-33(18(3)35)13-19(20)23-32-31-22(8-7-11-25(4,5)6)34(23)15-26(27,28)29/h9-10,12,19-20H,7-8,11,13-15H2,1-6H3,(H,30,36)/t19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 507.60 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121346240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).