5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide

C25H27Cl2FN2O3S — CID 144850860

IUPAC5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
SMILESO=C(NS(=O)C1CC1)c1cc(C2CC2)c(OC2CCCN(Cc3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C25H27Cl2FN2O3S/c26-17-8-15(9-18(27)10-17)13-30-7-1-2-19(14-30)33-24-12-23(28)22(11-21(24)16-3-4-16)25(31)29-34(32)20-5-6-20/h8-12,16,19-20H,1-7,13-14H2,(H,29,31)
InChIKeyQJWYWIXSGVIPDM-UHFFFAOYSA-N
MW525.47 g/mol
LogP5.61
Rot. Bonds8

About 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide (PubChem CID 144850860) has the molecular formula C25H27Cl2FN2O3S and a molecular weight of 525.47 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
PubChem CID144850860
Molecular FormulaC25H27Cl2FN2O3S
Molecular Weight525.47 g/mol
Exact Mass524.11
IUPAC Name5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
SMILESO=C(NS(=O)C1CC1)c1cc(C2CC2)c(OC2CCCN(Cc3cc(Cl)cc(Cl)c3)C2)cc1F
InChIInChI=1S/C25H27Cl2FN2O3S/c26-17-8-15(9-18(27)10-17)13-30-7-1-2-19(14-30)33-24-12-23(28)22(11-21(24)16-3-4-16)25(31)29-34(32)20-5-6-20/h8-12,16,19-20H,1-7,13-14H2,(H,29,31)
InChIKeyQJWYWIXSGVIPDM-UHFFFAOYSA-N
XLogP5.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide with MolForge

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Related Compounds

4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118110591
5-cyclopropyl-4-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzoic acid
CID 118111029
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 144849852
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 118111393
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850315
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide (CID 144850860) is 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide is O=C(NS(=O)C1CC1)c1cc(C2CC2)c(OC2CCCN(Cc3cc(Cl)cc(Cl)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide?
The InChIKey is QJWYWIXSGVIPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O3S/c26-17-8-15(9-18(27)10-17)13-30-7-1-2-19(14-30)33-24-12-23(28)22(11-21(24)16-3-4-16)25(31)29-34(32)20-5-6-20/h8-12,16,19-20H,1-7,13-14H2,(H,29,31).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide has a molecular weight of 525.47 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfinyl-4-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide is sourced from PubChem (CID 144850860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).