N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide

C31H28F3N3O — CID 160823841

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cc(C(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C31H28F3N3O/c32-31(33,34)25-11-16-28(24-9-5-2-6-10-24)29(21-25)30(38)35-26-12-14-27(15-13-26)37-19-17-36(18-20-37)22-23-7-3-1-4-8-23/h1-16,21H,17-20,22H2,(H,35,38)
InChIKeySFWZCFDBWCWEID-UHFFFAOYSA-N
MW515.58 g/mol
LogP6.95
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide (PubChem CID 160823841) has the molecular formula C31H28F3N3O and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide
PubChem CID160823841
Molecular FormulaC31H28F3N3O
Molecular Weight515.58 g/mol
Exact Mass515.22
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cc(C(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C31H28F3N3O/c32-31(33,34)25-11-16-28(24-9-5-2-6-10-24)29(21-25)30(38)35-26-12-14-27(15-13-26)37-19-17-36(18-20-37)22-23-7-3-1-4-8-23/h1-16,21H,17-20,22H2,(H,35,38)
InChIKeySFWZCFDBWCWEID-UHFFFAOYSA-N
XLogP6.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 91268853
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methyl-3-phenylbenzamide
CID 141188313
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45480770
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide
CID 37251039
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
CID 4500692
N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 161065421
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46669454

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide (CID 160823841) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cc(C(F)(F)F)ccc1-c1ccccc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide?
The InChIKey is SFWZCFDBWCWEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O/c32-31(33,34)25-11-16-28(24-9-5-2-6-10-24)29(21-25)30(38)35-26-12-14-27(15-13-26)37-19-17-36(18-20-37)22-23-7-3-1-4-8-23/h1-16,21H,17-20,22H2,(H,35,38).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide has a molecular weight of 515.58 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 160823841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).