4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C30H33FN2O4S — CID 72549135

IUPAC4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1F
InChIInChI=1S/C30H33FN2O4S/c1-38(35,36)32-30(34)26-18-25(22-12-13-22)28(19-27(26)31)37-20-21-14-16-33(17-15-21)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,18-19,21-22,29H,12-17,20H2,1H3,(H,32,34)
InChIKeyXVGMRZRHSRQQFG-UHFFFAOYSA-N
MW536.67 g/mol
LogP5.27
Rot. Bonds9

About 4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 72549135) has the molecular formula C30H33FN2O4S and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID72549135
Molecular FormulaC30H33FN2O4S
Molecular Weight536.67 g/mol
Exact Mass536.21
IUPAC Name4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1F
InChIInChI=1S/C30H33FN2O4S/c1-38(35,36)32-30(34)26-18-25(22-12-13-22)28(19-27(26)31)37-20-21-14-16-33(17-15-21)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,18-19,21-22,29H,12-17,20H2,1H3,(H,32,34)
InChIKeyXVGMRZRHSRQQFG-UHFFFAOYSA-N
XLogP5.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 72549135) is 4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1F.
What is the InChIKey of 4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is XVGMRZRHSRQQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O4S/c1-38(35,36)32-30(34)26-18-25(22-12-13-22)28(19-27(26)31)37-20-21-14-16-33(17-15-21)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,18-19,21-22,29H,12-17,20H2,1H3,(H,32,34).
What are the key properties of 4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 536.67 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 72549135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).