1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C14H12F6N2O3 — CID 122073677

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H12F6N2O3/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)21-12(25)22-2-1-7(6-22)11(23)24/h3-5,7H,1-2,6H2,(H,21,25)(H,23,24)
InChIKeyHLSTUKGEFLTFNS-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.66
Rot. Bonds2

About 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122073677) has the molecular formula C14H12F6N2O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122073677
Molecular FormulaC14H12F6N2O3
Molecular Weight370.25 g/mol
Exact Mass370.08
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H12F6N2O3/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)21-12(25)22-2-1-7(6-22)11(23)24/h3-5,7H,1-2,6H2,(H,21,25)(H,23,24)
InChIKeyHLSTUKGEFLTFNS-UHFFFAOYSA-N
XLogP3.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 97244489
N-[3,5-bis(trifluoromethyl)phenyl]-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 3772310
3-(pyrrolidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61235682
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907297
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 3792100
(3R)-1-[(3,5-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120122
1-[(3-bromo-5-chlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080164
1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093344
1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoacetyl]piperidine-4-carboxamide
CID 108530325
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093315
1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090866

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122073677) is 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HLSTUKGEFLTFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N2O3/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)21-12(25)22-2-1-7(6-22)11(23)24/h3-5,7H,1-2,6H2,(H,21,25)(H,23,24).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 370.25 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122073677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).