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

C27H37F3N2O4 — CID 121467471

IUPAC1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCCC1=CN(CC2(C(=O)O)CCC2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C27H37F3N2O4/c1-24(2,3)13-9-18-7-8-19(15-21(18)27(28,29)30)25(4)20(10-14-36-5)16-32(23(35)31-25)17-26(22(33)34)11-6-12-26/h7-8,15-16H,6,9-14,17H2,1-5H3,(H,31,35)(H,33,34)/t25-/m0/s1
InChIKeyRAWYQKWHRMGMQL-VWLOTQADSA-N
MW510.60 g/mol
LogP6.10
Rot. Bonds9

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

1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 121467471) has the molecular formula C27H37F3N2O4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID121467471
Molecular FormulaC27H37F3N2O4
Molecular Weight510.60 g/mol
Exact Mass510.27
IUPAC Name1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid
SMILESCOCCC1=CN(CC2(C(=O)O)CCC2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C27H37F3N2O4/c1-24(2,3)13-9-18-7-8-19(15-21(18)27(28,29)30)25(4)20(10-14-36-5)16-32(23(35)31-25)17-26(22(33)34)11-6-12-26/h7-8,15-16H,6,9-14,17H2,1-5H3,(H,31,35)(H,33,34)/t25-/m0/s1
InChIKeyRAWYQKWHRMGMQL-VWLOTQADSA-N
XLogP6.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid (CID 121467471) is 1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid is COCCC1=CN(CC2(C(=O)O)CCC2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is RAWYQKWHRMGMQL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H37F3N2O4/c1-24(2,3)13-9-18-7-8-19(15-21(18)27(28,29)30)25(4)20(10-14-36-5)16-32(23(35)31-25)17-26(22(33)34)11-6-12-26/h7-8,15-16H,6,9-14,17H2,1-5H3,(H,31,35)(H,33,34)/t25-/m0/s1.
What are the key properties of 1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 510.60 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-6-[4-(3,3-dimethylbutyl)-3-(trifluoromethyl)phenyl]-5-(2-methoxyethyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 121467471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).