6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide

C29H26F3N3O2 — CID 159935099

IUPAC6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Cc3ccc(C#N)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C29H26F3N3O2/c1-3-35-26-7-5-4-6-23(26)24-16-21(10-11-27(24)35)34-28(37)13-18(2)12-22(36)14-19-8-9-20(17-33)25(15-19)29(30,31)32/h4-11,15-16,18H,3,12-14H2,1-2H3,(H,34,37)
InChIKeyOADLINMIOJGGHN-UHFFFAOYSA-N
MW505.54 g/mol
LogP6.87
Rot. Bonds8

About 6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide

6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide (PubChem CID 159935099) has the molecular formula C29H26F3N3O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide.

Molecular Properties

Compound Name6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide
PubChem CID159935099
Molecular FormulaC29H26F3N3O2
Molecular Weight505.54 g/mol
Exact Mass505.20
IUPAC Name6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Cc3ccc(C#N)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C29H26F3N3O2/c1-3-35-26-7-5-4-6-23(26)24-16-21(10-11-27(24)35)34-28(37)13-18(2)12-22(36)14-19-8-9-20(17-33)25(15-19)29(30,31)32/h4-11,15-16,18H,3,12-14H2,1-2H3,(H,34,37)
InChIKeyOADLINMIOJGGHN-UHFFFAOYSA-N
XLogP6.87
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyanophenyl)-N'-(9-ethyl-9H-carbazol-3-yl)-3-methylpentanediamide
CID 3443633
N-(9-ethylcarbazol-3-yl)-2-(trifluoromethyl)benzamide
CID 15940274
N-(4-cyanophenyl)-N'-(9-ethyl-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-3-methylpentanediamide
CID 71508397
N-(3-cyanophenyl)-N'-(9-ethyl-9H-carbazol-3-yl)-3-methylpentanediamide
CID 86729719
N-(4-cyanophenyl)-N'-(9-ethyl-9H-carbazol-3-yl)pentanediamide
CID 86729728
N-(4-cyanophenyl)-N'-(9-ethyl-9H-carbazol-3-yl)hexanediamide
CID 86729729
N-[4-cyano-3-(trifluoromethyl)phenyl]-N'-(9-ethyl-9H-carbazol-3-yl)-3-methylpentanediamide
CID 86729731
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-3,3-dimethylpentanediamide
CID 90300464
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)butanediamide
CID 90300485
N-benzyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57394283
N-(9-ethylcarbazol-3-yl)-N'-(4-fluorophenyl)-3-methylpentanediamide
CID 145970596
N-(4-cyanophenyl)-N'-(9-ethylcarbazol-3-yl)-N,N',3-trimethylpentanediamide
CID 90305350

Frequently Asked Questions

What is the IUPAC name of 6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide?
The IUPAC name of 6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide (CID 159935099) is 6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide.
What is the SMILES notation for 6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide?
The canonical SMILES for 6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide is CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Cc3ccc(C#N)c(C(F)(F)F)c3)ccc21.
What is the InChIKey of 6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide?
The InChIKey is OADLINMIOJGGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2/c1-3-35-26-7-5-4-6-23(26)24-16-21(10-11-27(24)35)34-28(37)13-18(2)12-22(36)14-19-8-9-20(17-33)25(15-19)29(30,31)32/h4-11,15-16,18H,3,12-14H2,1-2H3,(H,34,37).
What are the key properties of 6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide?
6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide has a molecular weight of 505.54 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-cyano-3-(trifluoromethyl)phenyl]-N-(9-ethylcarbazol-3-yl)-3-methyl-5-oxohexanamide is sourced from PubChem (CID 159935099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).