N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide

C25H28FN5O2 — CID 95805631

IUPACN-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide
SMILESCCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)Cn2cncn2)CC1
InChIInChI=1S/C25H28FN5O2/c1-2-28-24(33)25(10-12-30(13-11-25)23(32)16-31-18-27-17-29-31)15-20-6-3-4-9-22(20)19-7-5-8-21(26)14-19/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H,28,33)
InChIKeyICKCLOIEKTZPNB-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.07
Rot. Bonds7

About N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide

N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide (PubChem CID 95805631) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide
PubChem CID95805631
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC NameN-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide
SMILESCCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)Cn2cncn2)CC1
InChIInChI=1S/C25H28FN5O2/c1-2-28-24(33)25(10-12-30(13-11-25)23(32)16-31-18-27-17-29-31)15-20-6-3-4-9-22(20)19-7-5-8-21(26)14-19/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H,28,33)
InChIKeyICKCLOIEKTZPNB-UHFFFAOYSA-N
XLogP3.07
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide (CID 95805631) is N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide is CCNC(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)Cn2cncn2)CC1.
What is the InChIKey of N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is ICKCLOIEKTZPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-2-28-24(33)25(10-12-30(13-11-25)23(32)16-31-18-27-17-29-31)15-20-6-3-4-9-22(20)19-7-5-8-21(26)14-19/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H,28,33).
What are the key properties of N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide?
N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[2-(3-fluorophenyl)phenyl]methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 95805631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).