[(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate

C24H32FN5O4 — CID 163614259

IUPAC[(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate
SMILESCN(C(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](OC=O)C3)c(F)c2)nnn1C)C1CCCC1
InChIInChI=1S/C24H32FN5O4/c1-29(17-6-3-4-7-17)24(32)26-14-21-23(27-28-30(21)2)16-10-11-22(20(25)12-16)34-19-9-5-8-18(13-19)33-15-31/h10-12,15,17-19H,3-9,13-14H2,1-2H3,(H,26,32)/t18-,19-/m0/s1
InChIKeyHIPQGARLWMXIHT-OALUTQOASA-N
MW473.55 g/mol
LogP3.57
Rot. Bonds8

About [(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate

[(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate (PubChem CID 163614259) has the molecular formula C24H32FN5O4 and a molecular weight of 473.55 g/mol. Its IUPAC name is [(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate.

Molecular Properties

Compound Name[(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate
PubChem CID163614259
Molecular FormulaC24H32FN5O4
Molecular Weight473.55 g/mol
Exact Mass473.24
IUPAC Name[(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate
SMILESCN(C(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](OC=O)C3)c(F)c2)nnn1C)C1CCCC1
InChIInChI=1S/C24H32FN5O4/c1-29(17-6-3-4-7-17)24(32)26-14-21-23(27-28-30(21)2)16-10-11-22(20(25)12-16)34-19-9-5-8-18(13-19)33-15-31/h10-12,15,17-19H,3-9,13-14H2,1-2H3,(H,26,32)/t18-,19-/m0/s1
InChIKeyHIPQGARLWMXIHT-OALUTQOASA-N
XLogP3.57
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[5-(4-cyclohexyloxy-3-fluorophenyl)-3-methyltriazol-4-yl]methyl N-(1-cyclopropylethyl)-N-methylcarbamate
CID 135379838
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-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684986
propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate
CID 166853089
[(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylimidazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl] formate
CID 163509970
trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719067
(E)-N-[[5-(4-cyclohexyloxyphenyl)-3-methyltriazol-4-yl]methyl]-3-phenylprop-2-enamide
CID 155007810
trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 163937781
trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719894
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
trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719941
trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684805

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate?
The IUPAC name of [(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate (CID 163614259) is [(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate.
What is the SMILES notation for [(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate?
The canonical SMILES for [(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate is CN(C(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](OC=O)C3)c(F)c2)nnn1C)C1CCCC1.
What is the InChIKey of [(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate?
The InChIKey is HIPQGARLWMXIHT-OALUTQOASA-N. The full InChI is InChI=1S/C24H32FN5O4/c1-29(17-6-3-4-7-17)24(32)26-14-21-23(27-28-30(21)2)16-10-11-22(20(25)12-16)34-19-9-5-8-18(13-19)33-15-31/h10-12,15,17-19H,3-9,13-14H2,1-2H3,(H,26,32)/t18-,19-/m0/s1.
What are the key properties of [(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate?
[(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate has a molecular weight of 473.55 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[4-[5-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-fluorophenoxy]cyclohexyl] formate is sourced from PubChem (CID 163614259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).