2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile

C32H29ClFN3 — CID 101135256

IUPAC2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile
SMILESCCc1cc(-c2ccc(F)cc2)cc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1C#N
InChIInChI=1S/C32H29ClFN3/c1-2-23-20-27(24-10-14-29(34)15-11-24)21-31(30(23)22-35)36-16-18-37(19-17-36)32(25-6-4-3-5-7-25)26-8-12-28(33)13-9-26/h3-15,20-21,32H,2,16-19H2,1H3
InChIKeyXQJBYNRXNPTUMJ-UHFFFAOYSA-N
MW510.06 g/mol
LogP7.49
Rot. Bonds6

About 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile (PubChem CID 101135256) has the molecular formula C32H29ClFN3 and a molecular weight of 510.06 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile
PubChem CID101135256
Molecular FormulaC32H29ClFN3
Molecular Weight510.06 g/mol
Exact Mass509.20
IUPAC Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile
SMILESCCc1cc(-c2ccc(F)cc2)cc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1C#N
InChIInChI=1S/C32H29ClFN3/c1-2-23-20-27(24-10-14-29(34)15-11-24)21-31(30(23)22-35)36-16-18-37(19-17-36)32(25-6-4-3-5-7-25)26-8-12-28(33)13-9-26/h3-15,20-21,32H,2,16-19H2,1H3
InChIKeyXQJBYNRXNPTUMJ-UHFFFAOYSA-N
XLogP7.49
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile
CID 11827137
4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile
CID 10971796
2-(4-chlorophenyl)-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-1,3,4-oxadiazole
CID 92724535
1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
2-[4-[(S)-[4-(4-chlorophenyl)phenyl]-phenylmethyl]piperazin-1-yl]ethanol
CID 10250805
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768403
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine
CID 141324432
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46100709
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile?
The IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile (CID 101135256) is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile is CCc1cc(-c2ccc(F)cc2)cc(N2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1C#N.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile?
The InChIKey is XQJBYNRXNPTUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN3/c1-2-23-20-27(24-10-14-29(34)15-11-24)21-31(30(23)22-35)36-16-18-37(19-17-36)32(25-6-4-3-5-7-25)26-8-12-28(33)13-9-26/h3-15,20-21,32H,2,16-19H2,1H3.
What are the key properties of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile?
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile has a molecular weight of 510.06 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile is sourced from PubChem (CID 101135256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).