1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide

C24H35F2N5O3 — CID 58355156

IUPAC1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nnn1-c1cccc(F)c1F
InChIInChI=1S/C24H35F2N5O3/c1-16(2)14-30(18-11-17(15-32)12-27-13-18)24(33)23-21(8-4-5-10-34-3)31(29-28-23)20-9-6-7-19(25)22(20)26/h6-7,9,16-18,27,32H,4-5,8,10-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyJWLDOVFESDOTDZ-MSOLQXFVSA-N
MW479.57 g/mol
LogP2.58
Rot. Bonds11

About 1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide

1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 58355156) has the molecular formula C24H35F2N5O3 and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
PubChem CID58355156
Molecular FormulaC24H35F2N5O3
Molecular Weight479.57 g/mol
Exact Mass479.27
IUPAC Name1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nnn1-c1cccc(F)c1F
InChIInChI=1S/C24H35F2N5O3/c1-16(2)14-30(18-11-17(15-32)12-27-13-18)24(33)23-21(8-4-5-10-34-3)31(29-28-23)20-9-6-7-19(25)22(20)26/h6-7,9,16-18,27,32H,4-5,8,10-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyJWLDOVFESDOTDZ-MSOLQXFVSA-N
XLogP2.58
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (CID 58355156) is 1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nnn1-c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
The InChIKey is JWLDOVFESDOTDZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H35F2N5O3/c1-16(2)14-30(18-11-17(15-32)12-27-13-18)24(33)23-21(8-4-5-10-34-3)31(29-28-23)20-9-6-7-19(25)22(20)26/h6-7,9,16-18,27,32H,4-5,8,10-15H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 479.57 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 58355156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).