4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid

C18H21F3N2O3 — CID 122031768

IUPAC4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C18H21F3N2O3/c19-18(20,21)12-2-1-3-15(8-12)23-10-14(9-16(23)24)22-13-6-4-11(5-7-13)17(25)26/h1-3,8,11,13-14,22H,4-7,9-10H2,(H,25,26)
InChIKeyYEUFUEVTOCPBTP-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.04
Rot. Bonds4

About 4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid

4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122031768) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122031768
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C18H21F3N2O3/c19-18(20,21)12-2-1-3-15(8-12)23-10-14(9-16(23)24)22-13-6-4-11(5-7-13)17(25)26/h1-3,8,11,13-14,22H,4-7,9-10H2,(H,25,26)
InChIKeyYEUFUEVTOCPBTP-UHFFFAOYSA-N
XLogP3.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide
CID 120796382
(2S,5R)-5-(aminomethyl)-N-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120796381
5-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55652394
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 88826214
N-(3,4-difluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188669
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 16822152
N-[1-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 55655263
(3R)-3-(cyclopentylamino)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 823725
[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 129171652
4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 46550511
N-[(4-chlorophenyl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188634

Frequently Asked Questions

What is the IUPAC name of 4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid (CID 122031768) is 4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YEUFUEVTOCPBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c19-18(20,21)12-2-1-3-15(8-12)23-10-14(9-16(23)24)22-13-6-4-11(5-7-13)17(25)26/h1-3,8,11,13-14,22H,4-7,9-10H2,(H,25,26).
What are the key properties of 4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid?
4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122031768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).