N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide

C15H17F2N5O2 — CID 71994056

IUPACN-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide
SMILESO=C(NC1CCCN(c2ccc(OC(F)F)cc2)C1)c1cn[nH]n1
InChIInChI=1S/C15H17F2N5O2/c16-15(17)24-12-5-3-11(4-6-12)22-7-1-2-10(9-22)19-14(23)13-8-18-21-20-13/h3-6,8,10,15H,1-2,7,9H2,(H,19,23)(H,18,20,21)
InChIKeyCIRCOLQCSRWOLS-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.80
Rot. Bonds5

About N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide

N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide (PubChem CID 71994056) has the molecular formula C15H17F2N5O2 and a molecular weight of 337.33 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide
PubChem CID71994056
Molecular FormulaC15H17F2N5O2
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide
SMILESO=C(NC1CCCN(c2ccc(OC(F)F)cc2)C1)c1cn[nH]n1
InChIInChI=1S/C15H17F2N5O2/c16-15(17)24-12-5-3-11(4-6-12)22-7-1-2-10(9-22)19-14(23)13-8-18-21-20-13/h3-6,8,10,15H,1-2,7,9H2,(H,19,23)(H,18,20,21)
InChIKeyCIRCOLQCSRWOLS-UHFFFAOYSA-N
XLogP1.80
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide (CID 71994056) is N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide is O=C(NC1CCCN(c2ccc(OC(F)F)cc2)C1)c1cn[nH]n1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide?
The InChIKey is CIRCOLQCSRWOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O2/c16-15(17)24-12-5-3-11(4-6-12)22-7-1-2-10(9-22)19-14(23)13-8-18-21-20-13/h3-6,8,10,15H,1-2,7,9H2,(H,19,23)(H,18,20,21).
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide?
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide has a molecular weight of 337.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 71994056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).