(1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid

C25H32F3N5O5 — CID 147187379

IUPAC(1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCN(CC1CCC1)C(=O)OCc1c(-c2ccc(OCC3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)nnn1C
InChIInChI=1S/C25H32F3N5O5/c1-32(12-15-5-3-6-15)24(36)38-14-19-21(30-31-33(19)2)18-9-10-20(22(29-18)25(26,27)28)37-13-16-7-4-8-17(11-16)23(34)35/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,34,35)/t16?,17-/m0/s1
InChIKeyCATGVOAEYQYMFU-DJNXLDHESA-N
MW539.56 g/mol
LogP4.53
Rot. Bonds9

About (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid

(1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 147187379) has the molecular formula C25H32F3N5O5 and a molecular weight of 539.56 g/mol. Its IUPAC name is (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID147187379
Molecular FormulaC25H32F3N5O5
Molecular Weight539.56 g/mol
Exact Mass539.24
IUPAC Name(1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCN(CC1CCC1)C(=O)OCc1c(-c2ccc(OCC3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)nnn1C
InChIInChI=1S/C25H32F3N5O5/c1-32(12-15-5-3-6-15)24(36)38-14-19-21(30-31-33(19)2)18-9-10-20(22(29-18)25(26,27)28)37-13-16-7-4-8-17(11-16)23(34)35/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,34,35)/t16?,17-/m0/s1
InChIKeyCATGVOAEYQYMFU-DJNXLDHESA-N
XLogP4.53
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid (CID 147187379) is (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid is CN(CC1CCC1)C(=O)OCc1c(-c2ccc(OCC3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)nnn1C.
What is the InChIKey of (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is CATGVOAEYQYMFU-DJNXLDHESA-N. The full InChI is InChI=1S/C25H32F3N5O5/c1-32(12-15-5-3-6-15)24(36)38-14-19-21(30-31-33(19)2)18-9-10-20(22(29-18)25(26,27)28)37-13-16-7-4-8-17(11-16)23(34)35/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,34,35)/t16?,17-/m0/s1.
What are the key properties of (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
(1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 539.56 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147187379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).