3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide

C30H30Cl2F3N3O4S — CID 68630955

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)N(c1cc(C(=O)NC2CCCC2O)cc(C(F)(F)F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H30Cl2F3N3O4S/c1-43(41,42)38(24-14-20(13-21(15-24)30(33,34)35)29(40)36-26-3-2-4-27(26)39)25-16-37(17-25)28(18-5-9-22(31)10-6-18)19-7-11-23(32)12-8-19/h5-15,25-28,39H,2-4,16-17H2,1H3,(H,36,40)
InChIKeyZABDCEIKMPJJRR-UHFFFAOYSA-N
MW656.55 g/mol
LogP5.90
Rot. Bonds8

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide (PubChem CID 68630955) has the molecular formula C30H30Cl2F3N3O4S and a molecular weight of 656.55 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide
PubChem CID68630955
Molecular FormulaC30H30Cl2F3N3O4S
Molecular Weight656.55 g/mol
Exact Mass655.13
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)N(c1cc(C(=O)NC2CCCC2O)cc(C(F)(F)F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C30H30Cl2F3N3O4S/c1-43(41,42)38(24-14-20(13-21(15-24)30(33,34)35)29(40)36-26-3-2-4-27(26)39)25-16-37(17-25)28(18-5-9-22(31)10-6-18)19-7-11-23(32)12-8-19/h5-15,25-28,39H,2-4,16-17H2,1H3,(H,36,40)
InChIKeyZABDCEIKMPJJRR-UHFFFAOYSA-N
XLogP5.90
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.55
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide (CID 68630955) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide is CS(=O)(=O)N(c1cc(C(=O)NC2CCCC2O)cc(C(F)(F)F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide?
The InChIKey is ZABDCEIKMPJJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F3N3O4S/c1-43(41,42)38(24-14-20(13-21(15-24)30(33,34)35)29(40)36-26-3-2-4-27(26)39)25-16-37(17-25)28(18-5-9-22(31)10-6-18)19-7-11-23(32)12-8-19/h5-15,25-28,39H,2-4,16-17H2,1H3,(H,36,40).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide has a molecular weight of 656.55 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(2-hydroxycyclopentyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68630955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).