(3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H18F3N5O — CID 120965333

IUPAC(3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1nnc(NC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)n1C1CC1
InChIInChI=1S/C13H18F3N5O/c1-7-18-19-12(21(7)8-3-4-8)17-11(22)9-5-20(2)6-10(9)13(14,15)16/h8-10H,3-6H2,1-2H3,(H,17,19,22)/t9-,10-/m1/s1
InChIKeyRCTTZYZMTAGPFU-NXEZZACHSA-N
MW317.32 g/mol
LogP1.60
Rot. Bonds3

About (3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120965333) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is (3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120965333
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC Name(3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1nnc(NC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)n1C1CC1
InChIInChI=1S/C13H18F3N5O/c1-7-18-19-12(21(7)8-3-4-8)17-11(22)9-5-20(2)6-10(9)13(14,15)16/h8-10H,3-6H2,1-2H3,(H,17,19,22)/t9-,10-/m1/s1
InChIKeyRCTTZYZMTAGPFU-NXEZZACHSA-N
XLogP1.60
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120965333) is (3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1nnc(NC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)n1C1CC1.
What is the InChIKey of (3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is RCTTZYZMTAGPFU-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18F3N5O/c1-7-18-19-12(21(7)8-3-4-8)17-11(22)9-5-20(2)6-10(9)13(14,15)16/h8-10H,3-6H2,1-2H3,(H,17,19,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 317.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120965333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).