(2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid

C24H18ClF2NO4 — CID 118652161

IUPAC(2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccccc2)cc1F
InChIInChI=1S/C24H18ClF2NO4/c25-15-8-9-21(16(11-15)14-5-2-1-3-6-14)32-22-13-18(26)17(12-19(22)27)23(29)28-10-4-7-20(28)24(30)31/h1-3,5-6,8-9,11-13,20H,4,7,10H2,(H,30,31)/t20-/m0/s1
InChIKeyXVKRTVSWZCEPMD-FQEVSTJZSA-N
MW457.86 g/mol
LogP5.77
Rot. Bonds5

About (2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118652161) has the molecular formula C24H18ClF2NO4 and a molecular weight of 457.86 g/mol. Its IUPAC name is (2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID118652161
Molecular FormulaC24H18ClF2NO4
Molecular Weight457.86 g/mol
Exact Mass457.09
IUPAC Name(2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccccc2)cc1F
InChIInChI=1S/C24H18ClF2NO4/c25-15-8-9-21(16(11-15)14-5-2-1-3-6-14)32-22-13-18(26)17(12-19(22)27)23(29)28-10-4-7-20(28)24(30)31/h1-3,5-6,8-9,11-13,20H,4,7,10H2,(H,30,31)/t20-/m0/s1
InChIKeyXVKRTVSWZCEPMD-FQEVSTJZSA-N
XLogP5.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.86
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 129315194
(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184866
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653664
1-[(5-chloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459957
1-(4-chloro-2-fluorobenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 42948700
1-(5-chloro-2-fluorobenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 60706860
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 158061481
1-[(5-chloro-2-phenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459455
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 138699881
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 118652161) is (2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccccc2)cc1F.
What is the InChIKey of (2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XVKRTVSWZCEPMD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H18ClF2NO4/c25-15-8-9-21(16(11-15)14-5-2-1-3-6-14)32-22-13-18(26)17(12-19(22)27)23(29)28-10-4-7-20(28)24(30)31/h1-3,5-6,8-9,11-13,20H,4,7,10H2,(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 457.86 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118652161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).