3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid

C29H29ClFN3O4 — CID 177211264

IUPAC3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid
SMILESCNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C29H29ClFN3O4/c1-17(2)20-9-4-5-10-22(20)29(15-34(16-29)14-18-7-6-8-19(11-18)27(36)37)28(38)33-25-13-24(31)23(30)12-21(25)26(35)32-3/h4-13,17H,14-16H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)
InChIKeyXBWWEPTYQRJVDT-UHFFFAOYSA-N
MW538.02 g/mol
LogP5.05
Rot. Bonds8

About 3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid

3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid (PubChem CID 177211264) has the molecular formula C29H29ClFN3O4 and a molecular weight of 538.02 g/mol. Its IUPAC name is 3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid
PubChem CID177211264
Molecular FormulaC29H29ClFN3O4
Molecular Weight538.02 g/mol
Exact Mass537.18
IUPAC Name3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid
SMILESCNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C29H29ClFN3O4/c1-17(2)20-9-4-5-10-22(20)29(15-34(16-29)14-18-7-6-8-19(11-18)27(36)37)28(38)33-25-13-24(31)23(30)12-21(25)26(35)32-3/h4-13,17H,14-16H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)
InChIKeyXBWWEPTYQRJVDT-UHFFFAOYSA-N
XLogP5.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.02
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-(3-fluorocyclobutyl)-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177210995
1-(butanoylsulfamoyl)-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211060
5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid
CID 177211224
tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 177211213
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211068
6-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-4-methylpyridine-3-carboxylic acid
CID 177211283
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211073
2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210899
2-chloro-N-methyl-5-[[1-methylsulfonyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210954
methyl 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluorobenzoate
CID 177211105
tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate
CID 177211015
6-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]pyridazine-3-carboxylic acid
CID 177210972

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid (CID 177211264) is 3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid is CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid?
The InChIKey is XBWWEPTYQRJVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O4/c1-17(2)20-9-4-5-10-22(20)29(15-34(16-29)14-18-7-6-8-19(11-18)27(36)37)28(38)33-25-13-24(31)23(30)12-21(25)26(35)32-3/h4-13,17H,14-16H2,1-3H3,(H,32,35)(H,33,38)(H,36,37).
What are the key properties of 3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid?
3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid has a molecular weight of 538.02 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 177211264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).