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

C21H26F3N5O5 — CID 138719894

IUPACtrans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)nnn1C
InChIInChI=1S/C21H26F3N5O5/c1-3-9-33-20(32)25-11-15-17(27-28-29(15)2)14-7-8-16(18(26-14)21(22,23)24)34-13-6-4-5-12(10-13)19(30)31/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,25,32)(H,30,31)/t12-,13-/m0/s1
InChIKeySSNIISYCQMXPSF-STQMWFEESA-N
MW485.46 g/mol
LogP3.55
Rot. Bonds8

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

trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138719894) has the molecular formula C21H26F3N5O5 and a molecular weight of 485.46 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138719894
Molecular FormulaC21H26F3N5O5
Molecular Weight485.46 g/mol
Exact Mass485.19
IUPAC Nametrans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)nnn1C
InChIInChI=1S/C21H26F3N5O5/c1-3-9-33-20(32)25-11-15-17(27-28-29(15)2)14-7-8-16(18(26-14)21(22,23)24)34-13-6-4-5-12(10-13)19(30)31/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,25,32)(H,30,31)/t12-,13-/m0/s1
InChIKeySSNIISYCQMXPSF-STQMWFEESA-N
XLogP3.55
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138719894) is trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C(F)(F)F)n2)nnn1C.
What is the InChIKey of trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is SSNIISYCQMXPSF-STQMWFEESA-N. The full InChI is InChI=1S/C21H26F3N5O5/c1-3-9-33-20(32)25-11-15-17(27-28-29(15)2)14-7-8-16(18(26-14)21(22,23)24)34-13-6-4-5-12(10-13)19(30)31/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,25,32)(H,30,31)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 485.46 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138719894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).