1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide

C17H19ClFN5O2 — CID 167866788

IUPAC1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)Cn2nc(Cc3ccc(F)cc3)nc2Cl)C1
InChIInChI=1S/C17H19ClFN5O2/c18-17-21-14(8-11-3-5-13(19)6-4-11)22-24(17)10-15(25)23-7-1-2-12(9-23)16(20)26/h3-6,12H,1-2,7-10H2,(H2,20,26)
InChIKeySREXHIUPRHETCT-UHFFFAOYSA-N
MW379.82 g/mol
LogP1.39
Rot. Bonds5

About 1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide

1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide (PubChem CID 167866788) has the molecular formula C17H19ClFN5O2 and a molecular weight of 379.82 g/mol. Its IUPAC name is 1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide
PubChem CID167866788
Molecular FormulaC17H19ClFN5O2
Molecular Weight379.82 g/mol
Exact Mass379.12
IUPAC Name1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)Cn2nc(Cc3ccc(F)cc3)nc2Cl)C1
InChIInChI=1S/C17H19ClFN5O2/c18-17-21-14(8-11-3-5-13(19)6-4-11)22-24(17)10-15(25)23-7-1-2-12(9-23)16(20)26/h3-6,12H,1-2,7-10H2,(H2,20,26)
InChIKeySREXHIUPRHETCT-UHFFFAOYSA-N
XLogP1.39
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide (CID 167866788) is 1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)Cn2nc(Cc3ccc(F)cc3)nc2Cl)C1.
What is the InChIKey of 1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide?
The InChIKey is SREXHIUPRHETCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O2/c18-17-21-14(8-11-3-5-13(19)6-4-11)22-24(17)10-15(25)23-7-1-2-12(9-23)16(20)26/h3-6,12H,1-2,7-10H2,(H2,20,26).
What are the key properties of 1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide?
1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide has a molecular weight of 379.82 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-chloro-3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 167866788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).