5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide

C25H30F2N2O4S — CID 118110545

IUPAC5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide
SMILESCOCC1(c2ccc(F)cc2)CCN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C25H30F2N2O4S/c1-33-16-25(19-5-7-20(26)8-6-19)9-11-29(12-10-25)15-18-13-23(27)22(14-21(18)17-3-4-17)24(30)28-34(2,31)32/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3,(H,28,30)
InChIKeyKNMVQHVUCGKQDT-UHFFFAOYSA-N
MW492.59 g/mol
LogP3.71
Rot. Bonds8

About 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide

5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide (PubChem CID 118110545) has the molecular formula C25H30F2N2O4S and a molecular weight of 492.59 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide
PubChem CID118110545
Molecular FormulaC25H30F2N2O4S
Molecular Weight492.59 g/mol
Exact Mass492.19
IUPAC Name5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide
SMILESCOCC1(c2ccc(F)cc2)CCN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIInChI=1S/C25H30F2N2O4S/c1-33-16-25(19-5-7-20(26)8-6-19)9-11-29(12-10-25)15-18-13-23(27)22(14-21(18)17-3-4-17)24(30)28-34(2,31)32/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3,(H,28,30)
InChIKeyKNMVQHVUCGKQDT-UHFFFAOYSA-N
XLogP3.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide (CID 118110545) is 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide is COCC1(c2ccc(F)cc2)CCN(Cc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide?
The InChIKey is KNMVQHVUCGKQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O4S/c1-33-16-25(19-5-7-20(26)8-6-19)9-11-29(12-10-25)15-18-13-23(27)22(14-21(18)17-3-4-17)24(30)28-34(2,31)32/h5-8,13-14,17H,3-4,9-12,15-16H2,1-2H3,(H,28,30).
What are the key properties of 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide?
5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide has a molecular weight of 492.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[[4-(4-fluorophenyl)-4-(methoxymethyl)piperidin-1-yl]methyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).