(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H10F4N2O2 — CID 122064074

IUPAC(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(F)c1
InChIInChI=1S/C13H10F4N2O2/c14-10-3-7(4-18)1-2-11(10)19-5-8(12(20)21)9(6-19)13(15,16)17/h1-3,8-9H,5-6H2,(H,20,21)/t8-,9-/m1/s1
InChIKeyHKIBVKGIBMSNEL-RKDXNWHRSA-N
MW302.23 g/mol
LogP2.40
Rot. Bonds2

About (3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064074) has the molecular formula C13H10F4N2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is (3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064074
Molecular FormulaC13H10F4N2O2
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1ccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(F)c1
InChIInChI=1S/C13H10F4N2O2/c14-10-3-7(4-18)1-2-11(10)19-5-8(12(20)21)9(6-19)13(15,16)17/h1-3,8-9H,5-6H2,(H,20,21)/t8-,9-/m1/s1
InChIKeyHKIBVKGIBMSNEL-RKDXNWHRSA-N
XLogP2.40
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
(3S,4S)-1-(4-cyanobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949197
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
(3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063676
(3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 138057987
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 94817550
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
(3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063693

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064074) is (3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is N#Cc1ccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(F)c1.
What is the InChIKey of (3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HKIBVKGIBMSNEL-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H10F4N2O2/c14-10-3-7(4-18)1-2-11(10)19-5-8(12(20)21)9(6-19)13(15,16)17/h1-3,8-9H,5-6H2,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 302.23 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).