5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide

C25H28Cl2F2N2O4S — CID 138516634

IUPAC5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(COCC2(F)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H28Cl2F2N2O4S/c1-36(33,34)30-24(32)20-12-19(17-3-4-17)18(11-23(20)28)14-35-15-25(29)6-8-31(9-7-25)13-16-2-5-21(26)22(27)10-16/h2,5,10-12,17H,3-4,6-9,13-15H2,1H3,(H,30,32)
InChIKeyOSJFUWYRGXPRNK-UHFFFAOYSA-N
MW561.48 g/mol
LogP5.22
Rot. Bonds9

About 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 138516634) has the molecular formula C25H28Cl2F2N2O4S and a molecular weight of 561.48 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID138516634
Molecular FormulaC25H28Cl2F2N2O4S
Molecular Weight561.48 g/mol
Exact Mass560.11
IUPAC Name5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(COCC2(F)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C25H28Cl2F2N2O4S/c1-36(33,34)30-24(32)20-12-19(17-3-4-17)18(11-23(20)28)14-35-15-25(29)6-8-31(9-7-25)13-16-2-5-21(26)22(27)10-16/h2,5,10-12,17H,3-4,6-9,13-15H2,1H3,(H,30,32)
InChIKeyOSJFUWYRGXPRNK-UHFFFAOYSA-N
XLogP5.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide (CID 138516634) is 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(COCC2(F)CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is OSJFUWYRGXPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2F2N2O4S/c1-36(33,34)30-24(32)20-12-19(17-3-4-17)18(11-23(20)28)14-35-15-25(29)6-8-31(9-7-25)13-16-2-5-21(26)22(27)10-16/h2,5,10-12,17H,3-4,6-9,13-15H2,1H3,(H,30,32).
What are the key properties of 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 561.48 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[(3,4-dichlorophenyl)methyl]-4-fluoropiperidin-4-yl]methoxymethyl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 138516634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).