N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide

C25H26F6N2O3 — CID 51034893

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1cccc(CCO)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)CC1=O
InChIInChI=1S/C25H26F6N2O3/c1-14(2)23(12-20(35)33(13-23)21-15(3)5-4-6-16(21)7-8-34)22(36)32-19-10-17(24(26,27)28)9-18(11-19)25(29,30)31/h4-6,9-11,14,34H,7-8,12-13H2,1-3H3,(H,32,36)
InChIKeyAFPVUAVAHDQHOI-UHFFFAOYSA-N
MW516.48 g/mol
LogP5.59
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 51034893) has the molecular formula C25H26F6N2O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID51034893
Molecular FormulaC25H26F6N2O3
Molecular Weight516.48 g/mol
Exact Mass516.18
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1cccc(CCO)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)CC1=O
InChIInChI=1S/C25H26F6N2O3/c1-14(2)23(12-20(35)33(13-23)21-15(3)5-4-6-16(21)7-8-34)22(36)32-19-10-17(24(26,27)28)9-18(11-19)25(29,30)31/h4-6,9-11,14,34H,7-8,12-13H2,1-3H3,(H,32,36)
InChIKeyAFPVUAVAHDQHOI-UHFFFAOYSA-N
XLogP5.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(ethoxymethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
CID 88954670
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide
CID 75601819
3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 58218820
(3S,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 51034787
3,5-bis(trifluoromethyl)aniline;3-cyclobutyl-1-(2,6-dimethylphenyl)-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide;methyl 3-cyclobutyl-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 123723411
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxamide
CID 58218864
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethylphenyl)-1-oxo-4,7a-dihydro-3H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 88954771
(3S,4S)-1-(2,6-dimethylphenyl)-3,4-dimethyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 58218852
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 123172195
(3R)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[(3-methylmorpholin-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 88954773
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide (CID 51034893) is N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide is Cc1cccc(CCO)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)CC1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is AFPVUAVAHDQHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O3/c1-14(2)23(12-20(35)33(13-23)21-15(3)5-4-6-16(21)7-8-34)22(36)32-19-10-17(24(26,27)28)9-18(11-19)25(29,30)31/h4-6,9-11,14,34H,7-8,12-13H2,1-3H3,(H,32,36).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(2-hydroxyethyl)-6-methylphenyl]-5-oxo-3-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 51034893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).