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

C22H21ClF3N5O2 — CID 70894481

IUPAC(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1nnc(C2C[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N5O2/c1-13-28-29-20(30(13)11-14-2-6-16(23)7-3-14)19-10-18(32)12-31(19)21(33)27-17-8-4-15(5-9-17)22(24,25)26/h2-9,18-19,32H,10-12H2,1H3,(H,27,33)/t18-,19?/m0/s1
InChIKeyMUVBNBWVWLTPRM-OYKVQYDMSA-N
MW479.89 g/mol
LogP4.65
Rot. Bonds4

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

(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 70894481) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 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]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]pyrrolidine-1-carboxamide
PubChem CID70894481
Molecular FormulaC22H21ClF3N5O2
Molecular Weight479.89 g/mol
Exact Mass479.13
IUPAC Name(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1nnc(C2C[C@H](O)CN2C(=O)Nc2ccc(C(F)(F)F)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H21ClF3N5O2/c1-13-28-29-20(30(13)11-14-2-6-16(23)7-3-14)19-10-18(32)12-31(19)21(33)27-17-8-4-15(5-9-17)22(24,25)26/h2-9,18-19,32H,10-12H2,1H3,(H,27,33)/t18-,19?/m0/s1
InChIKeyMUVBNBWVWLTPRM-OYKVQYDMSA-N
XLogP4.65
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]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]pyrrolidine-1-carboxamide (CID 70894481) is (4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]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]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]pyrrolidine-1-carboxamide is Cc1nnc(C2C[C@H](O)CN2C(=O)Nc2ccc(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]pyrrolidine-1-carboxamide?
The InChIKey is MUVBNBWVWLTPRM-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-13-28-29-20(30(13)11-14-2-6-16(23)7-3-14)19-10-18(32)12-31(19)21(33)27-17-8-4-15(5-9-17)22(24,25)26/h2-9,18-19,32H,10-12H2,1H3,(H,27,33)/t18-,19?/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]pyrrolidine-1-carboxamide?
(4S)-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 4.65, 4 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]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70894481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).