3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C27H35F3N2O4 — CID 121404335

About 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 121404335) has the molecular formula C27H35F3N2O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 121404335
• Molecular Formula: C27H35F3N2O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.25
• IUPAC Name: 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: COCCC1=CN(C23CC(C(=O)O)(C2)C3)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H35F3N2O4/c1-23(2,3)10-8-17-6-7-18(12-20(17)27(28,29)30)24(4)19(9-11-36-5)13-32(22(35)31-24)26-14-25(15-26,16-26)21(33)34/h6-7,12-13H,8-11,14-16H2,1-5H3,(H,31,35)(H,33,34)/t24-,25?,26?/m0/s1
• InChIKey: SKZRCVRFDNFMQF-IHSPPPAMSA-N
• XLogP: 5.85
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 121404335) is 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is COCCC1=CN(C23CC(C(=O)O)(C2)C3)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(C(F)(F)F)c1.

What is the InChIKey of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is SKZRCVRFDNFMQF-IHSPPPAMSA-N. The full InChI is InChI=1S/C27H35F3N2O4/c1-23(2,3)10-8-17-6-7-18(12-20(17)27(28,29)30)24(4)19(9-11-36-5)13-32(22(35)31-24)26-14-25(15-26,16-26)21(33)34/h6-7,12-13H,8-11,14-16H2,1-5H3,(H,31,35)(H,33,34)/t24-,25?,26?/m0/s1.

What are the key properties of 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 508.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 121404335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).