1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride

C26H33ClFN5O3 — CID 67321510

IUPAC1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride
SMILESCC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1COc1ccccc1)[C@@H]1CNC[C@H](CO)C1.Cl
InChIInChI=1S/C26H32FN5O3.ClH/c1-18(2)15-31(20-12-19(16-33)13-28-14-20)26(34)25-24(17-35-21-8-4-3-5-9-21)32(30-29-25)23-11-7-6-10-22(23)27;/h3-11,18-20,28,33H,12-17H2,1-2H3;1H/t19-,20+;/m1./s1
InChIKeyAXQZYUCWSJULDE-FDOHDBATSA-N
MW518.03 g/mol
LogP3.48
Rot. Bonds9

About 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride

1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride (PubChem CID 67321510) has the molecular formula C26H33ClFN5O3 and a molecular weight of 518.03 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride
PubChem CID67321510
Molecular FormulaC26H33ClFN5O3
Molecular Weight518.03 g/mol
Exact Mass517.23
IUPAC Name1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride
SMILESCC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1COc1ccccc1)[C@@H]1CNC[C@H](CO)C1.Cl
InChIInChI=1S/C26H32FN5O3.ClH/c1-18(2)15-31(20-12-19(16-33)13-28-14-20)26(34)25-24(17-35-21-8-4-3-5-9-21)32(30-29-25)23-11-7-6-10-22(23)27;/h3-11,18-20,28,33H,12-17H2,1-2H3;1H/t19-,20+;/m1./s1
InChIKeyAXQZYUCWSJULDE-FDOHDBATSA-N
XLogP3.48
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.03
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride (CID 67321510) is 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride is CC(C)CN(C(=O)c1nnn(-c2ccccc2F)c1COc1ccccc1)[C@@H]1CNC[C@H](CO)C1.Cl.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is AXQZYUCWSJULDE-FDOHDBATSA-N. The full InChI is InChI=1S/C26H32FN5O3.ClH/c1-18(2)15-31(20-12-19(16-33)13-28-14-20)26(34)25-24(17-35-21-8-4-3-5-9-21)32(30-29-25)23-11-7-6-10-22(23)27;/h3-11,18-20,28,33H,12-17H2,1-2H3;1H/t19-,20+;/m1./s1.
What are the key properties of 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride?
1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 518.03 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-N-(2-methylpropyl)-5-(phenoxymethyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 67321510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).