3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid

C34H43ClF5N3O4 — CID 167131110

IUPAC3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid
SMILESCc1cc(C2C(C)CC(F)CC2Cl)cc(C(/C=N/C(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)CC(=O)O)c1F
InChIInChI=1S/C34H43ClF5N3O4/c1-18(2)9-28(43-17-21(7-8-42(5)6)26(15-29(43)44)34(38,39)40)33(47)41-16-23(13-30(45)46)25-12-22(10-20(4)32(25)37)31-19(3)11-24(36)14-27(31)35/h10,12,15-19,23-24,27-28,31H,7-9,11,13-14H2,1-6H3,(H,45,46)/b41-16+
InChIKeyUUELGQWMVJUHQV-RHCMASHESA-N
MW688.18 g/mol
LogP7.32
Rot. Bonds12

About 3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid

3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid (PubChem CID 167131110) has the molecular formula C34H43ClF5N3O4 and a molecular weight of 688.18 g/mol. Its IUPAC name is 3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid.

Molecular Properties

Compound Name3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid
PubChem CID167131110
Molecular FormulaC34H43ClF5N3O4
Molecular Weight688.18 g/mol
Exact Mass687.29
IUPAC Name3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid
SMILESCc1cc(C2C(C)CC(F)CC2Cl)cc(C(/C=N/C(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)CC(=O)O)c1F
InChIInChI=1S/C34H43ClF5N3O4/c1-18(2)9-28(43-17-21(7-8-42(5)6)26(15-29(43)44)34(38,39)40)33(47)41-16-23(13-30(45)46)25-12-22(10-20(4)32(25)37)31-19(3)11-24(36)14-27(31)35/h10,12,15-19,23-24,27-28,31H,7-9,11,13-14H2,1-6H3,(H,45,46)/b41-16+
InChIKeyUUELGQWMVJUHQV-RHCMASHESA-N
XLogP7.32
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.18
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid?
The IUPAC name of 3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid (CID 167131110) is 3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid.
What is the SMILES notation for 3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid?
The canonical SMILES for 3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid is Cc1cc(C2C(C)CC(F)CC2Cl)cc(C(/C=N/C(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)CC(=O)O)c1F.
What is the InChIKey of 3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid?
The InChIKey is UUELGQWMVJUHQV-RHCMASHESA-N. The full InChI is InChI=1S/C34H43ClF5N3O4/c1-18(2)9-28(43-17-21(7-8-42(5)6)26(15-29(43)44)34(38,39)40)33(47)41-16-23(13-30(45)46)25-12-22(10-20(4)32(25)37)31-19(3)11-24(36)14-27(31)35/h10,12,15-19,23-24,27-28,31H,7-9,11,13-14H2,1-6H3,(H,45,46)/b41-16+.
What are the key properties of 3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid?
3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid has a molecular weight of 688.18 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-4-fluoro-6-methylcyclohexyl)-2-fluoro-3-methylphenyl]-4-[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]iminobutanoic acid is sourced from PubChem (CID 167131110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).