N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide

C21H20ClF6N3O — CID 46830362

IUPACN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H20ClF6N3O/c1-2-30-7-9-31(10-8-30)18-6-4-14(12-17(18)22)29-19(32)15-11-13(20(23,24)25)3-5-16(15)21(26,27)28/h3-6,11-12H,2,7-10H2,1H3,(H,29,32)
InChIKeyJQRLKSBFNGHMGT-UHFFFAOYSA-N
MW479.85 g/mol
LogP5.77
Rot. Bonds4

About N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide

N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide (PubChem CID 46830362) has the molecular formula C21H20ClF6N3O and a molecular weight of 479.85 g/mol. Its IUPAC name is N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide
PubChem CID46830362
Molecular FormulaC21H20ClF6N3O
Molecular Weight479.85 g/mol
Exact Mass479.12
IUPAC NameN-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H20ClF6N3O/c1-2-30-7-9-31(10-8-30)18-6-4-14(12-17(18)22)29-19(32)15-11-13(20(23,24)25)3-5-16(15)21(26,27)28/h3-6,11-12H,2,7-10H2,1H3,(H,29,32)
InChIKeyJQRLKSBFNGHMGT-UHFFFAOYSA-N
XLogP5.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.85
LogP ≤ 55.77
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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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide (CID 46830362) is N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide is CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide?
The InChIKey is JQRLKSBFNGHMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF6N3O/c1-2-30-7-9-31(10-8-30)18-6-4-14(12-17(18)22)29-19(32)15-11-13(20(23,24)25)3-5-16(15)21(26,27)28/h3-6,11-12H,2,7-10H2,1H3,(H,29,32).
What are the key properties of N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide?
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide has a molecular weight of 479.85 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46830362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).