(3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H18F3N5O — CID 120950396

IUPAC(3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCCn1ncnc1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C12H18F3N5O/c1-2-3-20-10(17-7-18-20)6-19-4-8(11(16)21)9(5-19)12(13,14)15/h7-9H,2-6H2,1H3,(H2,16,21)/t8-,9-/m1/s1
InChIKeyCKDJEIBRRYWCDT-RKDXNWHRSA-N
MW305.30 g/mol
LogP0.78
Rot. Bonds5

About (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120950396) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120950396
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name(3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCCCn1ncnc1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1
InChIInChI=1S/C12H18F3N5O/c1-2-3-20-10(17-7-18-20)6-19-4-8(11(16)21)9(5-19)12(13,14)15/h7-9H,2-6H2,1H3,(H2,16,21)/t8-,9-/m1/s1
InChIKeyCKDJEIBRRYWCDT-RKDXNWHRSA-N
XLogP0.78
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120950396) is (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CCCn1ncnc1CN1C[C@@H](C(F)(F)F)[C@H](C(N)=O)C1.
What is the InChIKey of (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is CKDJEIBRRYWCDT-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-2-3-20-10(17-7-18-20)6-19-4-8(11(16)21)9(5-19)12(13,14)15/h7-9H,2-6H2,1H3,(H2,16,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 305.30 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120950396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).