5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide

C23H23Cl2FN2O3S — CID 144850342

IUPAC5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
SMILESCSNC(=O)c1cc(C2CC2)c(OC2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C23H23Cl2FN2O3S/c1-32-27-22(29)19-10-18(13-4-5-13)21(11-20(19)26)31-17-3-2-6-28(12-17)23(30)14-7-15(24)9-16(25)8-14/h7-11,13,17H,2-6,12H2,1H3,(H,27,29)
InChIKeyPJFRPNCASSJFNP-UHFFFAOYSA-N
MW497.42 g/mol
LogP5.70
Rot. Bonds6

About 5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide

5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide (PubChem CID 144850342) has the molecular formula C23H23Cl2FN2O3S and a molecular weight of 497.42 g/mol. Its IUPAC name is 5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
PubChem CID144850342
Molecular FormulaC23H23Cl2FN2O3S
Molecular Weight497.42 g/mol
Exact Mass496.08
IUPAC Name5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
SMILESCSNC(=O)c1cc(C2CC2)c(OC2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C23H23Cl2FN2O3S/c1-32-27-22(29)19-10-18(13-4-5-13)21(11-20(19)26)31-17-3-2-6-28(12-17)23(30)14-7-15(24)9-16(25)8-14/h7-11,13,17H,2-6,12H2,1H3,(H,27,29)
InChIKeyPJFRPNCASSJFNP-UHFFFAOYSA-N
XLogP5.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
CID 144850616
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[1-(3,5-dichlorophenyl)piperidin-3-yl]oxy-2-fluorobenzamide
CID 118353802
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
5-cyclopropyl-4-[[1-(3,5-dichlorobenzoyl)piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methoxy]benzamide;cyclopropylmethanol
CID 144850214
5-cyclopropyl-4-[(3R)-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-3-yl]oxy-2-fluorobenzoate
CID 131743623
tert-butyl 3-[2-cyclopropyl-5-fluoro-4-(methylsulfonylcarbamoyl)phenoxy]piperidine-1-carboxylate
CID 118353665
5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 144849852
5-cyclopropyl-N'-cyclopropylsulfanyl-4-[1-[2-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]oxy-2-fluoro-N'-hydroxybenzohydrazide
CID 144850650
5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144850860
4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol
CID 144850298
4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
CID 144850062
N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849866

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide (CID 144850342) is 5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide is CSNC(=O)c1cc(C2CC2)c(OC2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide?
The InChIKey is PJFRPNCASSJFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O3S/c1-32-27-22(29)19-10-18(13-4-5-13)21(11-20(19)26)31-17-3-2-6-28(12-17)23(30)14-7-15(24)9-16(25)8-14/h7-11,13,17H,2-6,12H2,1H3,(H,27,29).
What are the key properties of 5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide?
5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide has a molecular weight of 497.42 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide is sourced from PubChem (CID 144850342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).