4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid

C34H42Cl2F3NO5 — CID 162569889

IUPAC4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C(=O)CCC(CC2CC(C)(C)C2)C(=O)C2=C(C(F)(F)F)CC(C3CCC(C)(C(=O)O)CC3)CN=C2)c(Cl)c1
InChIInChI=1S/C34H42Cl2F3NO5/c1-32(2)15-19(16-32)11-21(5-6-28(41)29-26(35)13-23(45-4)14-27(29)36)30(42)24-18-40-17-22(12-25(24)34(37,38)39)20-7-9-33(3,10-8-20)31(43)44/h13-14,18-22H,5-12,15-17H2,1-4H3,(H,43,44)
InChIKeyHAQLAVZGBFRNPR-UHFFFAOYSA-N
MW672.61 g/mol
LogP9.21
Rot. Bonds11

About 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid

4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 162569889) has the molecular formula C34H42Cl2F3NO5 and a molecular weight of 672.61 g/mol. Its IUPAC name is 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID162569889
Molecular FormulaC34H42Cl2F3NO5
Molecular Weight672.61 g/mol
Exact Mass671.24
IUPAC Name4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(Cl)c(C(=O)CCC(CC2CC(C)(C)C2)C(=O)C2=C(C(F)(F)F)CC(C3CCC(C)(C(=O)O)CC3)CN=C2)c(Cl)c1
InChIInChI=1S/C34H42Cl2F3NO5/c1-32(2)15-19(16-32)11-21(5-6-28(41)29-26(35)13-23(45-4)14-27(29)36)30(42)24-18-40-17-22(12-25(24)34(37,38)39)20-7-9-33(3,10-8-20)31(43)44/h13-14,18-22H,5-12,15-17H2,1-4H3,(H,43,44)
InChIKeyHAQLAVZGBFRNPR-UHFFFAOYSA-N
XLogP9.21
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.61
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid (CID 162569889) is 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid is COc1cc(Cl)c(C(=O)CCC(CC2CC(C)(C)C2)C(=O)C2=C(C(F)(F)F)CC(C3CCC(C)(C(=O)O)CC3)CN=C2)c(Cl)c1.
What is the InChIKey of 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is HAQLAVZGBFRNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl2F3NO5/c1-32(2)15-19(16-32)11-21(5-6-28(41)29-26(35)13-23(45-4)14-27(29)36)30(42)24-18-40-17-22(12-25(24)34(37,38)39)20-7-9-33(3,10-8-20)31(43)44/h13-14,18-22H,5-12,15-17H2,1-4H3,(H,43,44).
What are the key properties of 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 672.61 g/mol, XLogP of 9.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(2,6-dichloro-4-methoxyphenyl)-2-[(3,3-dimethylcyclobutyl)methyl]-5-oxopentanoyl]-5-(trifluoromethyl)-3,4-dihydro-2H-azepin-3-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 162569889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).