trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H28F3N5O5 — CID 168931787

IUPACtrans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C3CC3)n2)nnn1C
InChIInChI=1S/C23H28F3N5O5/c1-30(12-23(24,25)26)22(34)35-11-17-20(28-29-31(17)2)16-8-9-18(19(27-16)13-6-7-13)36-15-5-3-4-14(10-15)21(32)33/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,32,33)/t14-,15-/m0/s1
InChIKeyIIVQYBILUKCCDM-GJZGRUSLSA-N
MW511.50 g/mol
LogP3.91
Rot. Bonds8

About trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 168931787) has the molecular formula C23H28F3N5O5 and a molecular weight of 511.50 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID168931787
Molecular FormulaC23H28F3N5O5
Molecular Weight511.50 g/mol
Exact Mass511.20
IUPAC Nametrans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C3CC3)n2)nnn1C
InChIInChI=1S/C23H28F3N5O5/c1-30(12-23(24,25)26)22(34)35-11-17-20(28-29-31(17)2)16-8-9-18(19(27-16)13-6-7-13)36-15-5-3-4-14(10-15)21(32)33/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,32,33)/t14-,15-/m0/s1
InChIKeyIIVQYBILUKCCDM-GJZGRUSLSA-N
XLogP3.91
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 168931787) is trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CN(CC(F)(F)F)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C3CC3)n2)nnn1C.
What is the InChIKey of trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is IIVQYBILUKCCDM-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H28F3N5O5/c1-30(12-23(24,25)26)22(34)35-11-17-20(28-29-31(17)2)16-8-9-18(19(27-16)13-6-7-13)36-15-5-3-4-14(10-15)21(32)33/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,32,33)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 511.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-cyclopropyl-6-[1-methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 168931787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).