N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide

C31H35F3N4O — CID 10119513

IUPACN,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C31H35F3N4O/c1-3-37(4-2)30(39)26-16-14-25(15-17-26)29(35-28-13-9-8-12-27(28)31(32,33)34)38-22-20-36(21-23-38)19-18-24-10-6-5-7-11-24/h5-17H,3-4,18-23H2,1-2H3/b35-29-
InChIKeyMFBRLBRAUDQILR-MJPNWULPSA-N
MW536.64 g/mol
LogP6.13
Rot. Bonds8

About N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide

N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide (PubChem CID 10119513) has the molecular formula C31H35F3N4O and a molecular weight of 536.64 g/mol. Its IUPAC name is N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
PubChem CID10119513
Molecular FormulaC31H35F3N4O
Molecular Weight536.64 g/mol
Exact Mass536.28
IUPAC NameN,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C31H35F3N4O/c1-3-37(4-2)30(39)26-16-14-25(15-17-26)29(35-28-13-9-8-12-27(28)31(32,33)34)38-22-20-36(21-23-38)19-18-24-10-6-5-7-11-24/h5-17H,3-4,18-23H2,1-2H3/b35-29-
InChIKeyMFBRLBRAUDQILR-MJPNWULPSA-N
XLogP6.13
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
The IUPAC name of N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide (CID 10119513) is N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide is CCN(CC)C(=O)c1ccc(/C(=N/c2ccccc2C(F)(F)F)N2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
The InChIKey is MFBRLBRAUDQILR-MJPNWULPSA-N. The full InChI is InChI=1S/C31H35F3N4O/c1-3-37(4-2)30(39)26-16-14-25(15-17-26)29(35-28-13-9-8-12-27(28)31(32,33)34)38-22-20-36(21-23-38)19-18-24-10-6-5-7-11-24/h5-17H,3-4,18-23H2,1-2H3/b35-29-.
What are the key properties of N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide?
N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide has a molecular weight of 536.64 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[C-[4-(2-phenylethyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]benzamide is sourced from PubChem (CID 10119513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).