N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide

C27H40FN5O3 — CID 58355235

IUPACN-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)C3CC3)C2)nnn1-c1ccccc1F
InChIInChI=1S/C27H40FN5O3/c1-18(2)17-32(21-14-20(15-29-16-21)26(34)19-11-12-19)27(35)25-24(10-6-7-13-36-3)33(31-30-25)23-9-5-4-8-22(23)28/h4-5,8-9,18-21,26,29,34H,6-7,10-17H2,1-3H3/t20-,21+,26?/m1/s1
InChIKeyYYPRSEPPDDPVIO-CFNLWSCMSA-N
MW501.65 g/mol
LogP3.22
Rot. Bonds12

About N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide

N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 58355235) has the molecular formula C27H40FN5O3 and a molecular weight of 501.65 g/mol. Its IUPAC name is N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
PubChem CID58355235
Molecular FormulaC27H40FN5O3
Molecular Weight501.65 g/mol
Exact Mass501.31
IUPAC NameN-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)C3CC3)C2)nnn1-c1ccccc1F
InChIInChI=1S/C27H40FN5O3/c1-18(2)17-32(21-14-20(15-29-16-21)26(34)19-11-12-19)27(35)25-24(10-6-7-13-36-3)33(31-30-25)23-9-5-4-8-22(23)28/h4-5,8-9,18-21,26,29,34H,6-7,10-17H2,1-3H3/t20-,21+,26?/m1/s1
InChIKeyYYPRSEPPDDPVIO-CFNLWSCMSA-N
XLogP3.22
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.22
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 N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
The IUPAC name of N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (CID 58355235) is N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
The canonical SMILES for N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)C3CC3)C2)nnn1-c1ccccc1F.
What is the InChIKey of N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
The InChIKey is YYPRSEPPDDPVIO-CFNLWSCMSA-N. The full InChI is InChI=1S/C27H40FN5O3/c1-18(2)17-32(21-14-20(15-29-16-21)26(34)19-11-12-19)27(35)25-24(10-6-7-13-36-3)33(31-30-25)23-9-5-4-8-22(23)28/h4-5,8-9,18-21,26,29,34H,6-7,10-17H2,1-3H3/t20-,21+,26?/m1/s1.
What are the key properties of N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-1-(2-fluorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 58355235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).