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

C29H30Cl2F3N3O5S — CID 68639490

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCC(CO)(CO)NC(=O)c1cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30Cl2F3N3O5S/c1-28(16-38,17-39)35-27(40)20-11-21(29(32,33)34)13-24(12-20)37(43(2,41)42)25-14-36(15-25)26(18-3-7-22(30)8-4-18)19-5-9-23(31)10-6-19/h3-13,25-26,38-39H,14-17H2,1-2H3,(H,35,40)
InChIKeyOMKQCMZJBZXEKN-UHFFFAOYSA-N
MW660.54 g/mol
LogP4.73
Rot. Bonds10

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

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide (PubChem CID 68639490) has the molecular formula C29H30Cl2F3N3O5S and a molecular weight of 660.54 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide
PubChem CID68639490
Molecular FormulaC29H30Cl2F3N3O5S
Molecular Weight660.54 g/mol
Exact Mass659.12
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCC(CO)(CO)NC(=O)c1cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30Cl2F3N3O5S/c1-28(16-38,17-39)35-27(40)20-11-21(29(32,33)34)13-24(12-20)37(43(2,41)42)25-14-36(15-25)26(18-3-7-22(30)8-4-18)19-5-9-23(31)10-6-19/h3-13,25-26,38-39H,14-17H2,1-2H3,(H,35,40)
InChIKeyOMKQCMZJBZXEKN-UHFFFAOYSA-N
XLogP4.73
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.54
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide (CID 68639490) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide is CC(CO)(CO)NC(=O)c1cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is OMKQCMZJBZXEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F3N3O5S/c1-28(16-38,17-39)35-27(40)20-11-21(29(32,33)34)13-24(12-20)37(43(2,41)42)25-14-36(15-25)26(18-3-7-22(30)8-4-18)19-5-9-23(31)10-6-19/h3-13,25-26,38-39H,14-17H2,1-2H3,(H,35,40).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 660.54 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68639490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).