1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C22H20F3N5O2 — CID 42962588

IUPAC1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3ccc(-n4cncn4)cc3C(F)(F)F)CC2=O)c1C
InChIInChI=1S/C22H20F3N5O2/c1-13-4-3-5-19(14(13)2)29-10-15(8-20(29)31)21(32)28-18-7-6-16(30-12-26-11-27-30)9-17(18)22(23,24)25/h3-7,9,11-12,15H,8,10H2,1-2H3,(H,28,32)
InChIKeyUQFIMASRWFZWFX-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.89
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 42962588) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID42962588
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)Nc3ccc(-n4cncn4)cc3C(F)(F)F)CC2=O)c1C
InChIInChI=1S/C22H20F3N5O2/c1-13-4-3-5-19(14(13)2)29-10-15(8-20(29)31)21(32)28-18-7-6-16(30-12-26-11-27-30)9-17(18)22(23,24)25/h3-7,9,11-12,15H,8,10H2,1-2H3,(H,28,32)
InChIKeyUQFIMASRWFZWFX-UHFFFAOYSA-N
XLogP3.89
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dimethylphenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 18225532
1-(2,3-dimethylphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997101
(3R)-N-(2,4-dichlorophenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1332768
(3S)-N-(2,4-dibromophenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529075
(3R)-N-(5-chloro-2-fluorophenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51532988
(3S)-N-(3-chloro-2-methylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41133153
N-(2,5-dichlorophenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997285
2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218549
(3S)-1-(3-chloro-2-methylphenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1233393
1-(3-chloro-2-methylphenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2932312
1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55610053
methyl 3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methylbenzoate
CID 8919927

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 42962588) is 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)Nc3ccc(-n4cncn4)cc3C(F)(F)F)CC2=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is UQFIMASRWFZWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-13-4-3-5-19(14(13)2)29-10-15(8-20(29)31)21(32)28-18-7-6-16(30-12-26-11-27-30)9-17(18)22(23,24)25/h3-7,9,11-12,15H,8,10H2,1-2H3,(H,28,32).
What are the key properties of 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42962588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).