1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C19H22F3N5O3 — CID 155597145

IUPAC1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@H](Cc1nncn1C)c1cccc(NC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1
InChIInChI=1S/C19H22F3N5O3/c1-12(8-15-25-23-11-26(15)2)13-4-3-5-14(9-13)24-17(30)27-7-6-18(10-27,16(28)29)19(20,21)22/h3-5,9,11-12H,6-8,10H2,1-2H3,(H,24,30)(H,28,29)/t12-,18?/m1/s1
InChIKeyDKRKEPMSBIBNFE-GKOGFXNCSA-N
MW425.41 g/mol
LogP3.03
Rot. Bonds5

About 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 155597145) has the molecular formula C19H22F3N5O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID155597145
Molecular FormulaC19H22F3N5O3
Molecular Weight425.41 g/mol
Exact Mass425.17
IUPAC Name1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@H](Cc1nncn1C)c1cccc(NC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1
InChIInChI=1S/C19H22F3N5O3/c1-12(8-15-25-23-11-26(15)2)13-4-3-5-14(9-13)24-17(30)27-7-6-18(10-27,16(28)29)19(20,21)22/h3-5,9,11-12H,6-8,10H2,1-2H3,(H,24,30)(H,28,29)/t12-,18?/m1/s1
InChIKeyDKRKEPMSBIBNFE-GKOGFXNCSA-N
XLogP3.03
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid 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 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 155597145) is 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C[C@H](Cc1nncn1C)c1cccc(NC(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1.
What is the InChIKey of 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DKRKEPMSBIBNFE-GKOGFXNCSA-N. The full InChI is InChI=1S/C19H22F3N5O3/c1-12(8-15-25-23-11-26(15)2)13-4-3-5-14(9-13)24-17(30)27-7-6-18(10-27,16(28)29)19(20,21)22/h3-5,9,11-12H,6-8,10H2,1-2H3,(H,24,30)(H,28,29)/t12-,18?/m1/s1.
What are the key properties of 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 425.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155597145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).