1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide

C24H31F3N4O4 — CID 176976945

IUPAC1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)C(C)C(=O)N1CC(O)CC1C(=O)NC(CO)c1ccc(-c2ccnn2CC(F)(F)F)cc1
InChIInChI=1S/C24H31F3N4O4/c1-14(2)15(3)23(35)30-11-18(33)10-21(30)22(34)29-19(12-32)16-4-6-17(7-5-16)20-8-9-28-31(20)13-24(25,26)27/h4-9,14-15,18-19,21,32-33H,10-13H2,1-3H3,(H,29,34)
InChIKeyOTHVCRSVFKXBJL-UHFFFAOYSA-N
MW496.53 g/mol
LogP2.52
Rot. Bonds8

About 1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide

1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176976945) has the molecular formula C24H31F3N4O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID176976945
Molecular FormulaC24H31F3N4O4
Molecular Weight496.53 g/mol
Exact Mass496.23
IUPAC Name1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC(C)C(C)C(=O)N1CC(O)CC1C(=O)NC(CO)c1ccc(-c2ccnn2CC(F)(F)F)cc1
InChIInChI=1S/C24H31F3N4O4/c1-14(2)15(3)23(35)30-11-18(33)10-21(30)22(34)29-19(12-32)16-4-6-17(7-5-16)20-8-9-28-31(20)13-24(25,26)27/h4-9,14-15,18-19,21,32-33H,10-13H2,1-3H3,(H,29,34)
InChIKeyOTHVCRSVFKXBJL-UHFFFAOYSA-N
XLogP2.52
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176976945) is 1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide is CC(C)C(C)C(=O)N1CC(O)CC1C(=O)NC(CO)c1ccc(-c2ccnn2CC(F)(F)F)cc1.
What is the InChIKey of 1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is OTHVCRSVFKXBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O4/c1-14(2)15(3)23(35)30-11-18(33)10-21(30)22(34)29-19(12-32)16-4-6-17(7-5-16)20-8-9-28-31(20)13-24(25,26)27/h4-9,14-15,18-19,21,32-33H,10-13H2,1-3H3,(H,29,34).
What are the key properties of 1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutanoyl)-4-hydroxy-N-[2-hydroxy-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).