2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide

C25H25ClF3N5O2 — CID 70894433

IUPAC2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide
SMILESCc1nnc(C2CC(O)CN2C(=O)NC2(c3ccc(C(F)(F)F)cc3)CC2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF3N5O2/c1-15-31-32-22(33(15)13-16-2-8-19(26)9-3-16)21-12-20(35)14-34(21)23(36)30-24(10-11-24)17-4-6-18(7-5-17)25(27,28)29/h2-9,20-21,35H,10-14H2,1H3,(H,30,36)
InChIKeyAEAYIEOBKWPNNV-UHFFFAOYSA-N
MW519.96 g/mol
LogP4.81
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide

2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide (PubChem CID 70894433) has the molecular formula C25H25ClF3N5O2 and a molecular weight of 519.96 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide
PubChem CID70894433
Molecular FormulaC25H25ClF3N5O2
Molecular Weight519.96 g/mol
Exact Mass519.16
IUPAC Name2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide
SMILESCc1nnc(C2CC(O)CN2C(=O)NC2(c3ccc(C(F)(F)F)cc3)CC2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF3N5O2/c1-15-31-32-22(33(15)13-16-2-8-19(26)9-3-16)21-12-20(35)14-34(21)23(36)30-24(10-11-24)17-4-6-18(7-5-17)25(27,28)29/h2-9,20-21,35H,10-14H2,1H3,(H,30,36)
InChIKeyAEAYIEOBKWPNNV-UHFFFAOYSA-N
XLogP4.81
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide (CID 70894433) is 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide is Cc1nnc(C2CC(O)CN2C(=O)NC2(c3ccc(C(F)(F)F)cc3)CC2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide?
The InChIKey is AEAYIEOBKWPNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O2/c1-15-31-32-22(33(15)13-16-2-8-19(26)9-3-16)21-12-20(35)14-34(21)23(36)30-24(10-11-24)17-4-6-18(7-5-17)25(27,28)29/h2-9,20-21,35H,10-14H2,1H3,(H,30,36).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide?
2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide has a molecular weight of 519.96 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70894433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).