(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide

C17H18F3N5O2 — CID 91923344

IUPAC(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)C[C@H]1c1n[nH]c(C)n1
InChIInChI=1S/C17H18F3N5O2/c1-9-22-14(24-23-9)11-7-25(8-12(11)15(26)21-2)16(27)10-5-3-4-6-13(10)17(18,19)20/h3-6,11-12H,7-8H2,1-2H3,(H,21,26)(H,22,23,24)/t11-,12-/m1/s1
InChIKeyLOQINAHKPBDTAB-VXGBXAGGSA-N
MW381.36 g/mol
LogP1.73
Rot. Bonds3

About (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide

(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide (PubChem CID 91923344) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide
PubChem CID91923344
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)C[C@H]1c1n[nH]c(C)n1
InChIInChI=1S/C17H18F3N5O2/c1-9-22-14(24-23-9)11-7-25(8-12(11)15(26)21-2)16(27)10-5-3-4-6-13(10)17(18,19)20/h3-6,11-12H,7-8H2,1-2H3,(H,21,26)(H,22,23,24)/t11-,12-/m1/s1
InChIKeyLOQINAHKPBDTAB-VXGBXAGGSA-N
XLogP1.73
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1,1'-Biphenyl]-4-carboxamide, N-(cyclopropylmethyl)-2'-methyl-5'-(3-methyl-1H-1,2,4-triazol-5-yl)-
CID 25093473
2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1237189
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 1397542
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70687723
2-{6-[5-amino-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-6-oxohexyl}-1H-isoindole-1,3(2H)-dione
CID 4043490
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-fluoroisoindole-1,3-dione
CID 16654895
N2-(tert-butyl)-N8-(2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl)-5-(3-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2,8(1H)-dicarboxamide
CID 118930544
N-(3-{[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-3-oxopropyl)-2-fluorobenzamide
CID 46997715
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 53562729
2,4,6-trifluoro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]benzamide
CID 71978469
(2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 87051833
(4-fluorophenyl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052030

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide (CID 91923344) is (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)C[C@H]1c1n[nH]c(C)n1.
What is the InChIKey of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide?
The InChIKey is LOQINAHKPBDTAB-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c1-9-22-14(24-23-9)11-7-25(8-12(11)15(26)21-2)16(27)10-5-3-4-6-13(10)17(18,19)20/h3-6,11-12H,7-8H2,1-2H3,(H,21,26)(H,22,23,24)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide has a molecular weight of 381.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 91923344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).