(2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid

C19H14Cl2F2N2O2 — CID 58046927

IUPAC(2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid
SMILESC[C@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C19H14Cl2F2N2O2/c1-9-19(8-24,12-6-5-10(20)7-14(12)22)15(17(25-9)18(26)27)11-3-2-4-13(21)16(11)23/h2-7,9,15,17,25H,1H3,(H,26,27)/t9-,15+,17-,19-/m1/s1
InChIKeyREXNQNPBCMHFJZ-CSQUSXDJSA-N
MW411.24 g/mol
LogP4.26
Rot. Bonds3

About (2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid

(2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 58046927) has the molecular formula C19H14Cl2F2N2O2 and a molecular weight of 411.24 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid
PubChem CID58046927
Molecular FormulaC19H14Cl2F2N2O2
Molecular Weight411.24 g/mol
Exact Mass410.04
IUPAC Name(2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid
SMILESC[C@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C19H14Cl2F2N2O2/c1-9-19(8-24,12-6-5-10(20)7-14(12)22)15(17(25-9)18(26)27)11-3-2-4-13(21)16(11)23/h2-7,9,15,17,25H,1H3,(H,26,27)/t9-,15+,17-,19-/m1/s1
InChIKeyREXNQNPBCMHFJZ-CSQUSXDJSA-N
XLogP4.26
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid (CID 58046927) is (2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid is C[C@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is REXNQNPBCMHFJZ-CSQUSXDJSA-N. The full InChI is InChI=1S/C19H14Cl2F2N2O2/c1-9-19(8-24,12-6-5-10(20)7-14(12)22)15(17(25-9)18(26)27)11-3-2-4-13(21)16(11)23/h2-7,9,15,17,25H,1H3,(H,26,27)/t9-,15+,17-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid?
(2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 411.24 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58046927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).