(2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid

C21H17F3N2O3 — CID 58874784

IUPAC(2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Nc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)16-4-1-3-15(13-16)7-6-14-8-10-17(11-9-14)25-20(29)26-12-2-5-18(26)19(27)28/h1,3-4,8-11,13,18H,2,5,12H2,(H,25,29)(H,27,28)/t18-/m0/s1
InChIKeyJQHANGSVLPAONS-SFHVURJKSA-N
MW402.37 g/mol
LogP4.19
Rot. Bonds2

About (2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58874784) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is (2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID58874784
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name(2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)Nc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)16-4-1-3-15(13-16)7-6-14-8-10-17(11-9-14)25-20(29)26-12-2-5-18(26)19(27)28/h1,3-4,8-11,13,18H,2,5,12H2,(H,25,29)(H,27,28)/t18-/m0/s1
InChIKeyJQHANGSVLPAONS-SFHVURJKSA-N
XLogP4.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 150068062
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
(2R)-1-[(4-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55149678
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61191507
4-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 58874542
1-[(3,5-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61189559
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381
1-[(3-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 54980760
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
(2S)-1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185659
1-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23607540
(2R)-1-[(3,4-dicyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107792036

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 58874784) is (2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)Nc1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JQHANGSVLPAONS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c22-21(23,24)16-4-1-3-15(13-16)7-6-14-8-10-17(11-9-14)25-20(29)26-12-2-5-18(26)19(27)28/h1,3-4,8-11,13,18H,2,5,12H2,(H,25,29)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 402.37 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58874784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).