4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile

C27H31F3N4O2 — CID 59250212

IUPAC4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H31F3N4O2/c28-27(29,30)24-19-23(36-18-4-13-32-11-2-1-3-12-32)9-10-25(24)33-14-16-34(17-15-33)26(35)22-7-5-21(20-31)6-8-22/h5-10,19H,1-4,11-18H2
InChIKeyUDEBLLJCZPBHGQ-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.79
Rot. Bonds7

About 4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile

4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 59250212) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile
PubChem CID59250212
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C27H31F3N4O2/c28-27(29,30)24-19-23(36-18-4-13-32-11-2-1-3-12-32)9-10-25(24)33-14-16-34(17-15-33)26(35)22-7-5-21(20-31)6-8-22/h5-10,19H,1-4,11-18H2
InChIKeyUDEBLLJCZPBHGQ-UHFFFAOYSA-N
XLogP4.79
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile
CID 59250207
6-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 10025889
[4-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-phenylmethanone
CID 59250200
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328092
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 61104600
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
1-[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine
CID 23540082
4-[4-(2-ethoxyethyl)piperazin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133328095
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile (CID 59250212) is 4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is UDEBLLJCZPBHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c28-27(29,30)24-19-23(36-18-4-13-32-11-2-1-3-12-32)9-10-25(24)33-14-16-34(17-15-33)26(35)22-7-5-21(20-31)6-8-22/h5-10,19H,1-4,11-18H2.
What are the key properties of 4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 500.57 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 59250212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).