3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid

C29H23ClF3N3O4 — CID 172632793

IUPAC3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(C2(n3c(=O)n(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)c4cc(Cl)ccc43)CC2)c1F
InChIInChI=1S/C29H23ClF3N3O4/c30-18-6-9-22-23(16-18)35(19-7-4-17(5-8-19)25(37)34-14-12-29(32,33)13-15-34)27(40)36(22)28(10-11-28)21-3-1-2-20(24(21)31)26(38)39/h1-9,16H,10-15H2,(H,38,39)
InChIKeyKUTFUXHHGDUQED-UHFFFAOYSA-N
MW569.97 g/mol
LogP5.69
Rot. Bonds5

About 3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid

3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid (PubChem CID 172632793) has the molecular formula C29H23ClF3N3O4 and a molecular weight of 569.97 g/mol. Its IUPAC name is 3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid
PubChem CID172632793
Molecular FormulaC29H23ClF3N3O4
Molecular Weight569.97 g/mol
Exact Mass569.13
IUPAC Name3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(C2(n3c(=O)n(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)c4cc(Cl)ccc43)CC2)c1F
InChIInChI=1S/C29H23ClF3N3O4/c30-18-6-9-22-23(16-18)35(19-7-4-17(5-8-19)25(37)34-14-12-29(32,33)13-15-34)27(40)36(22)28(10-11-28)21-3-1-2-20(24(21)31)26(38)39/h1-9,16H,10-15H2,(H,38,39)
InChIKeyKUTFUXHHGDUQED-UHFFFAOYSA-N
XLogP5.69
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.97
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[5-chloro-3-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid
CID 172632862
methyl 3-[1-[5-chloro-2-oxo-3-[4-(pyrrolidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]-2-fluorobenzoate
CID 172633180
3-[1-[6-chloro-2-oxo-1-[4-(pyrrolidine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-3-yl]cyclopropyl]-2-fluorobenzoic acid
CID 172632745
3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid
CID 172632961
3-[1-[3-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]-5-chloro-2-oxobenzimidazol-1-yl]cyclopropyl]-5-fluorobenzoic acid
CID 172633120
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]imidazolidine-2,4-dione
CID 72908605
4-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]benzoic acid
CID 141186282
[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
CID 118621704
[4-[4-amino-3-(3-chlorophenyl)phenyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 126602273
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615888
5-[(5-chloro-2-oxo-3-phenylbenzimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 172632809
(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid (CID 172632793) is 3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid is O=C(O)c1cccc(C2(n3c(=O)n(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)c4cc(Cl)ccc43)CC2)c1F.
What is the InChIKey of 3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid?
The InChIKey is KUTFUXHHGDUQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O4/c30-18-6-9-22-23(16-18)35(19-7-4-17(5-8-19)25(37)34-14-12-29(32,33)13-15-34)27(40)36(22)28(10-11-28)21-3-1-2-20(24(21)31)26(38)39/h1-9,16H,10-15H2,(H,38,39).
What are the key properties of 3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid?
3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid has a molecular weight of 569.97 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-chloro-3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-2-oxobenzimidazol-1-yl]cyclopropyl]-2-fluorobenzoic acid is sourced from PubChem (CID 172632793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).