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

C24H28N6O4 — CID 138684587

IUPACtrans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2NC(=O)NCc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C24H28N6O4/c1-15-20(34-18-10-6-9-17(13-18)23(31)32)12-11-19(26-15)21-22(30(2)29-28-21)27-24(33)25-14-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-18H,6,9-10,13-14H2,1-2H3,(H,31,32)(H2,25,27,33)/t17-,18-/m0/s1
InChIKeyKFOJEFBBANAKIO-ROUUACIJSA-N
MW464.53 g/mol
LogP3.53
Rot. Bonds7

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

trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138684587) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138684587
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Nametrans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2NC(=O)NCc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C24H28N6O4/c1-15-20(34-18-10-6-9-17(13-18)23(31)32)12-11-19(26-15)21-22(30(2)29-28-21)27-24(33)25-14-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-18H,6,9-10,13-14H2,1-2H3,(H,31,32)(H2,25,27,33)/t17-,18-/m0/s1
InChIKeyKFOJEFBBANAKIO-ROUUACIJSA-N
XLogP3.53
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1S,3S)-3-[[6-[5-(2-fluoropropoxycarbonylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684949
trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166666148
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146574449
trans-(1S,3S)-3-[[6-[5-[[(4-benzylpyrimidin-2-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 172805729
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(2-propoxypyrimidin-4-yl)amino]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166513512
trans-(1S,3S)-3-[[6-[5-[[[tert-butyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684781
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(5-phenyl-1,2,4-triazin-3-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155678529
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684986
trans-(1S,3S)-3-[[6-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158580379
trans-(1S,3S)-3-[[6-[5-[[3-(3-fluorocyclobutyl)propanoylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719595

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 138684587) is trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2NC(=O)NCc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is KFOJEFBBANAKIO-ROUUACIJSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-15-20(34-18-10-6-9-17(13-18)23(31)32)12-11-19(26-15)21-22(30(2)29-28-21)27-24(33)25-14-16-7-4-3-5-8-16/h3-5,7-8,11-12,17-18H,6,9-10,13-14H2,1-2H3,(H,31,32)(H2,25,27,33)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138684587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).