2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide

C26H23ClF6N2O3 — CID 123265386

IUPAC2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide
SMILESCC1(C)C(=O)N(CC2CC=C(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C26H23ClF6N2O3/c1-24(2)19-12-17(38-26(31,32)33)8-10-21(19)35(23(24)37)13-14-3-6-16(7-4-14)34-22(36)18-11-15(25(28,29)30)5-9-20(18)27/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,34,36)
InChIKeyVFDGGGVSZUVPTH-UHFFFAOYSA-N
MW560.92 g/mol
LogP7.00
Rot. Bonds5

About 2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 123265386) has the molecular formula C26H23ClF6N2O3 and a molecular weight of 560.92 g/mol. Its IUPAC name is 2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide
PubChem CID123265386
Molecular FormulaC26H23ClF6N2O3
Molecular Weight560.92 g/mol
Exact Mass560.13
IUPAC Name2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide
SMILESCC1(C)C(=O)N(CC2CC=C(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C26H23ClF6N2O3/c1-24(2)19-12-17(38-26(31,32)33)8-10-21(19)35(23(24)37)13-14-3-6-16(7-4-14)34-22(36)18-11-15(25(28,29)30)5-9-20(18)27/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,34,36)
InChIKeyVFDGGGVSZUVPTH-UHFFFAOYSA-N
XLogP7.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.92
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide (CID 123265386) is 2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide is CC1(C)C(=O)N(CC2CC=C(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is VFDGGGVSZUVPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF6N2O3/c1-24(2)19-12-17(38-26(31,32)33)8-10-21(19)35(23(24)37)13-14-3-6-16(7-4-14)34-22(36)18-11-15(25(28,29)30)5-9-20(18)27/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,34,36).
What are the key properties of 2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 560.92 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[3,3-dimethyl-2-oxo-5-(trifluoromethoxy)indol-1-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 123265386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).