4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C30H30ClFN2O4S — CID 144849798

IUPAC4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(C3CC3(c3ccccc3)c3ccccc3Cl)C2)cc1F
InChIInChI=1S/C30H30ClFN2O4S/c1-39(36,37)33-29(35)23-13-22(20-11-12-20)27(14-26(23)32)38-18-19-16-34(17-19)28-15-30(28,21-7-3-2-4-8-21)24-9-5-6-10-25(24)31/h2-10,13-14,19-20,28H,11-12,15-18H2,1H3,(H,33,35)
InChIKeyQBGDDMSMWSFLBL-UHFFFAOYSA-N
MW569.10 g/mol
LogP5.12
Rot. Bonds9

About 4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 144849798) has the molecular formula C30H30ClFN2O4S and a molecular weight of 569.10 g/mol. Its IUPAC name is 4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID144849798
Molecular FormulaC30H30ClFN2O4S
Molecular Weight569.10 g/mol
Exact Mass568.16
IUPAC Name4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(C3CC3(c3ccccc3)c3ccccc3Cl)C2)cc1F
InChIInChI=1S/C30H30ClFN2O4S/c1-39(36,37)33-29(35)23-13-22(20-11-12-20)27(14-26(23)32)38-18-19-16-34(17-19)28-15-30(28,21-7-3-2-4-8-21)24-9-5-6-10-25(24)31/h2-10,13-14,19-20,28H,11-12,15-18H2,1H3,(H,33,35)
InChIKeyQBGDDMSMWSFLBL-UHFFFAOYSA-N
XLogP5.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.10
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 144849798) is 4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(C3CC3(c3ccccc3)c3ccccc3Cl)C2)cc1F.
What is the InChIKey of 4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is QBGDDMSMWSFLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN2O4S/c1-39(36,37)33-29(35)23-13-22(20-11-12-20)27(14-26(23)32)38-18-19-16-34(17-19)28-15-30(28,21-7-3-2-4-8-21)24-9-5-6-10-25(24)31/h2-10,13-14,19-20,28H,11-12,15-18H2,1H3,(H,33,35).
What are the key properties of 4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 569.10 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(2-chlorophenyl)-2-phenylcyclopropyl]azetidin-3-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 144849798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).