3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

C30H29F3N2O3S — CID 67991204

IUPAC3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(C(=O)c3ccc(C(F)(F)F)nc3)C2)CC1
InChIInChI=1S/C30H29F3N2O3S/c1-18-7-9-19(10-8-18)24-17-35(28(36)21-11-12-26(34-16-21)30(31,32)33)14-13-22(24)23-15-25(39-27(23)29(37)38)20-5-3-2-4-6-20/h2-6,11-12,15-16,18-19H,7-10,13-14,17H2,1H3,(H,37,38)
InChIKeyVYYMWGXTBKLYOB-UHFFFAOYSA-N
MW554.63 g/mol
LogP7.65
Rot. Bonds5

About 3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid

3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 67991204) has the molecular formula C30H29F3N2O3S and a molecular weight of 554.63 g/mol. Its IUPAC name is 3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID67991204
Molecular FormulaC30H29F3N2O3S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC Name3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(C(=O)c3ccc(C(F)(F)F)nc3)C2)CC1
InChIInChI=1S/C30H29F3N2O3S/c1-18-7-9-19(10-8-18)24-17-35(28(36)21-11-12-26(34-16-21)30(31,32)33)14-13-22(24)23-15-25(39-27(23)29(37)38)20-5-3-2-4-6-20/h2-6,11-12,15-16,18-19H,7-10,13-14,17H2,1H3,(H,37,38)
InChIKeyVYYMWGXTBKLYOB-UHFFFAOYSA-N
XLogP7.65
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid (CID 67991204) is 3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is CC1CCC(C2=C(c3cc(-c4ccccc4)sc3C(=O)O)CCN(C(=O)c3ccc(C(F)(F)F)nc3)C2)CC1.
What is the InChIKey of 3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is VYYMWGXTBKLYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O3S/c1-18-7-9-19(10-8-18)24-17-35(28(36)21-11-12-26(34-16-21)30(31,32)33)14-13-22(24)23-15-25(39-27(23)29(37)38)20-5-3-2-4-6-20/h2-6,11-12,15-16,18-19H,7-10,13-14,17H2,1H3,(H,37,38).
What are the key properties of 3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid?
3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 554.63 g/mol, XLogP of 7.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylcyclohexyl)-1-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 67991204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).