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

C23H23ClF3N5O2 — CID 70894460

IUPAC(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCc1nnc(C2C[C@H](O)CN2C(=O)NCc2ccc(C(F)(F)F)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClF3N5O2/c1-14-29-30-21(31(14)12-16-4-8-18(24)9-5-16)20-10-19(33)13-32(20)22(34)28-11-15-2-6-17(7-3-15)23(25,26)27/h2-9,19-20,33H,10-13H2,1H3,(H,28,34)/t19-,20?/m0/s1
InChIKeyFAEBGHLKAQQNOD-XJDOXCRVSA-N
MW493.92 g/mol
LogP4.32
Rot. Bonds5

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

(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 70894460) has the molecular formula C23H23ClF3N5O2 and a molecular weight of 493.92 g/mol. Its IUPAC name is (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID70894460
Molecular FormulaC23H23ClF3N5O2
Molecular Weight493.92 g/mol
Exact Mass493.15
IUPAC Name(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCc1nnc(C2C[C@H](O)CN2C(=O)NCc2ccc(C(F)(F)F)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClF3N5O2/c1-14-29-30-21(31(14)12-16-4-8-18(24)9-5-16)20-10-19(33)13-32(20)22(34)28-11-15-2-6-17(7-3-15)23(25,26)27/h2-9,19-20,33H,10-13H2,1H3,(H,28,34)/t19-,20?/m0/s1
InChIKeyFAEBGHLKAQQNOD-XJDOXCRVSA-N
XLogP4.32
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-1-carboxamide
CID 70894364
(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-(7-cyano-3,4-dihydro-2H-chromen-4-yl)-4-hydroxypyrrolidine-1-carboxamide
CID 70894453
N-[(1-acetylpyrrolidin-3-yl)methyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 70894369
N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline
CID 68810977
(2R)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-N-cycloheptylpyrrolidine-1-carboxamide
CID 53486842
N-[(4-chlorophenyl)methyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 167969291
(4-chlorophenyl) 2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
CID 76583006
4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole
CID 58259865
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2555475
(2S,4R)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 71608952
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45247023

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 70894460) is (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is Cc1nnc(C2C[C@H](O)CN2C(=O)NCc2ccc(C(F)(F)F)cc2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is FAEBGHLKAQQNOD-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2/c1-14-29-30-21(31(14)12-16-4-8-18(24)9-5-16)20-10-19(33)13-32(20)22(34)28-11-15-2-6-17(7-3-15)23(25,26)27/h2-9,19-20,33H,10-13H2,1H3,(H,28,34)/t19-,20?/m0/s1.
What are the key properties of (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 493.92 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70894460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).