1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

C24H23ClFN5O2 — CID 58678229

IUPAC1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2Cn2cncn2)CC1
InChIInChI=1S/C24H23ClFN5O2/c25-20-3-6-22(19(11-20)13-31-17-28-16-29-31)33-14-23(32)30-9-7-24(15-27,8-10-30)12-18-1-4-21(26)5-2-18/h1-6,11,16-17H,7-10,12-14H2
InChIKeyBKHZFUUDSKGQDV-UHFFFAOYSA-N
MW467.93 g/mol
LogP3.87
Rot. Bonds7

About 1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 58678229) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID58678229
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2Cn2cncn2)CC1
InChIInChI=1S/C24H23ClFN5O2/c25-20-3-6-22(19(11-20)13-31-17-28-16-29-31)33-14-23(32)30-9-7-24(15-27,8-10-30)12-18-1-4-21(26)5-2-18/h1-6,11,16-17H,7-10,12-14H2
InChIKeyBKHZFUUDSKGQDV-UHFFFAOYSA-N
XLogP3.87
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 58678229) is 1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is N#CC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2Cn2cncn2)CC1.
What is the InChIKey of 1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is BKHZFUUDSKGQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c25-20-3-6-22(19(11-20)13-31-17-28-16-29-31)33-14-23(32)30-9-7-24(15-27,8-10-30)12-18-1-4-21(26)5-2-18/h1-6,11,16-17H,7-10,12-14H2.
What are the key properties of 1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 467.93 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 58678229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).