2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid

C24H25ClF2N2O3 — CID 129116291

IUPAC2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(C3CCN(C(=O)c4c(F)cccc4F)CC3)CC2)cc1Cl
InChIInChI=1S/C24H25ClF2N2O3/c25-19-14-17(4-5-18(19)24(31)32)28-10-6-15(7-11-28)16-8-12-29(13-9-16)23(30)22-20(26)2-1-3-21(22)27/h1-5,14-16H,6-13H2,(H,31,32)
InChIKeyDXYGOYHABXWVNF-UHFFFAOYSA-N
MW462.92 g/mol
LogP5.09
Rot. Bonds4

About 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid

2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid (PubChem CID 129116291) has the molecular formula C24H25ClF2N2O3 and a molecular weight of 462.92 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid
PubChem CID129116291
Molecular FormulaC24H25ClF2N2O3
Molecular Weight462.92 g/mol
Exact Mass462.15
IUPAC Name2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC(C3CCN(C(=O)c4c(F)cccc4F)CC3)CC2)cc1Cl
InChIInChI=1S/C24H25ClF2N2O3/c25-19-14-17(4-5-18(19)24(31)32)28-10-6-15(7-11-28)16-8-12-29(13-9-16)23(30)22-20(26)2-1-3-21(22)27/h1-5,14-16H,6-13H2,(H,31,32)
InChIKeyDXYGOYHABXWVNF-UHFFFAOYSA-N
XLogP5.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.92
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one
CID 129146110
1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 135360514
2-chloro-4-(3-phenylpyrrolidin-1-yl)benzoic acid
CID 62946081
2-chloro-4-(4,4-difluoropiperidin-1-yl)benzoic acid
CID 155908730
2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360512
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360676
N-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-2,4-difluorobenzamide
CID 108567325
2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid
CID 177332987
methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate
CID 129116317
4-[3-(2-anilino-3-fluorobenzoyl)oxypiperidin-1-yl]-2-chlorobenzoic acid
CID 134419683
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
(2,6-difluorophenyl)-[4-(ethylamino)piperidin-1-yl]methanone
CID 54923672

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid (CID 129116291) is 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC(C3CCN(C(=O)c4c(F)cccc4F)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid?
The InChIKey is DXYGOYHABXWVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N2O3/c25-19-14-17(4-5-18(19)24(31)32)28-10-6-15(7-11-28)16-8-12-29(13-9-16)23(30)22-20(26)2-1-3-21(22)27/h1-5,14-16H,6-13H2,(H,31,32).
What are the key properties of 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid?
2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid has a molecular weight of 462.92 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 129116291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).