4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide

C22H25FN4O — CID 87000175

IUPAC4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
SMILESCCC(CNC(=O)N1CCN(c2cccc(F)c2C#N)CC1)c1ccccc1
InChIInChI=1S/C22H25FN4O/c1-2-17(18-7-4-3-5-8-18)16-25-22(28)27-13-11-26(12-14-27)21-10-6-9-20(23)19(21)15-24/h3-10,17H,2,11-14,16H2,1H3,(H,25,28)
InChIKeyGRQWTYMPFHCTPD-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.72
Rot. Bonds5

About 4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide

4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide (PubChem CID 87000175) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
PubChem CID87000175
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
SMILESCCC(CNC(=O)N1CCN(c2cccc(F)c2C#N)CC1)c1ccccc1
InChIInChI=1S/C22H25FN4O/c1-2-17(18-7-4-3-5-8-18)16-25-22(28)27-13-11-26(12-14-27)21-10-6-9-20(23)19(21)15-24/h3-10,17H,2,11-14,16H2,1H3,(H,25,28)
InChIKeyGRQWTYMPFHCTPD-UHFFFAOYSA-N
XLogP3.72
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019322
4-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021566
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
4-(2-cyano-3-fluorophenyl)-N-(1,4-oxazepan-2-ylmethyl)piperazine-1-carboxamide
CID 128834281
N-butan-2-yl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4069653
2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 56815301
4-(oxolane-2-carbonyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
CID 86914075
2-fluoro-6-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
CID 95233026
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 9024869
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 155948414
N-benzhydryl-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108867571

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide (CID 87000175) is 4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide is CCC(CNC(=O)N1CCN(c2cccc(F)c2C#N)CC1)c1ccccc1.
What is the InChIKey of 4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide?
The InChIKey is GRQWTYMPFHCTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-2-17(18-7-4-3-5-8-18)16-25-22(28)27-13-11-26(12-14-27)21-10-6-9-20(23)19(21)15-24/h3-10,17H,2,11-14,16H2,1H3,(H,25,28).
What are the key properties of 4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide?
4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-3-fluorophenyl)-N-(2-phenylbutyl)piperazine-1-carboxamide is sourced from PubChem (CID 87000175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).