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

C25H28FN5O5 — CID 138684842

IUPACtrans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@@H]1CCC[C@@](F)(C(=O)O)C1
InChIInChI=1S/C25H28FN5O5/c1-16-21(36-18-9-6-12-25(26,13-18)23(32)33)11-10-19(28-16)22-20(31(2)30-29-22)14-27-24(34)35-15-17-7-4-3-5-8-17/h3-5,7-8,10-11,18H,6,9,12-15H2,1-2H3,(H,27,34)(H,32,33)/t18-,25+/m1/s1
InChIKeyAMFFVWMZJYGXIU-CJAUYULYSA-N
MW497.53 g/mol
LogP3.73
Rot. Bonds8

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

trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138684842) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138684842
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Nametrans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@@H]1CCC[C@@](F)(C(=O)O)C1
InChIInChI=1S/C25H28FN5O5/c1-16-21(36-18-9-6-12-25(26,13-18)23(32)33)11-10-19(28-16)22-20(31(2)30-29-22)14-27-24(34)35-15-17-7-4-3-5-8-17/h3-5,7-8,10-11,18H,6,9,12-15H2,1-2H3,(H,27,34)(H,32,33)/t18-,25+/m1/s1
InChIKeyAMFFVWMZJYGXIU-CJAUYULYSA-N
XLogP3.73
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138684842) is trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@@H]1CCC[C@@](F)(C(=O)O)C1.
What is the InChIKey of trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is AMFFVWMZJYGXIU-CJAUYULYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-16-21(36-18-9-6-12-25(26,13-18)23(32)33)11-10-19(28-16)22-20(31(2)30-29-22)14-27-24(34)35-15-17-7-4-3-5-8-17/h3-5,7-8,10-11,18H,6,9,12-15H2,1-2H3,(H,27,34)(H,32,33)/t18-,25+/m1/s1.
What are the key properties of trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 497.53 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138684842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).