trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C21H25F3N4O5 — CID 159893900

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CC(=O)OCCC(F)(F)F)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C21H25F3N4O5/c1-12-17(33-14-5-3-4-13(10-14)20(30)31)7-6-15(25-12)19-16(28(2)27-26-19)11-18(29)32-9-8-21(22,23)24/h6-7,13-14H,3-5,8-11H2,1-2H3,(H,30,31)/t13-,14-/m0/s1
InChIKeyNVCGARXHXPOVPC-KBPBESRZSA-N
MW470.45 g/mol
LogP3.25
Rot. Bonds8

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 159893900) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID159893900
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CC(=O)OCCC(F)(F)F)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C21H25F3N4O5/c1-12-17(33-14-5-3-4-13(10-14)20(30)31)7-6-15(25-12)19-16(28(2)27-26-19)11-18(29)32-9-8-21(22,23)24/h6-7,13-14H,3-5,8-11H2,1-2H3,(H,30,31)/t13-,14-/m0/s1
InChIKeyNVCGARXHXPOVPC-KBPBESRZSA-N
XLogP3.25
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 159893900) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CC(=O)OCCC(F)(F)F)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is NVCGARXHXPOVPC-KBPBESRZSA-N. The full InChI is InChI=1S/C21H25F3N4O5/c1-12-17(33-14-5-3-4-13(10-14)20(30)31)7-6-15(25-12)19-16(28(2)27-26-19)11-18(29)32-9-8-21(22,23)24/h6-7,13-14H,3-5,8-11H2,1-2H3,(H,30,31)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 470.45 g/mol, XLogP of 3.25, 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-methyl-6-[1-methyl-5-[2-oxo-2-(3,3,3-trifluoropropoxy)ethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159893900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).