N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide

C22H27ClF3N3O3S — CID 162563326

IUPACN-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
SMILESC=C(Cl)/C=C\C(=C(/C)CNC(=O)c1cc(N2CCNCC2)cc(C(F)(F)F)c1)S(=O)(=O)CC
InChIInChI=1S/C22H27ClF3N3O3S/c1-4-33(31,32)20(6-5-16(3)23)15(2)14-28-21(30)17-11-18(22(24,25)26)13-19(12-17)29-9-7-27-8-10-29/h5-6,11-13,27H,3-4,7-10,14H2,1-2H3,(H,28,30)/b6-5-,20-15-
InChIKeyYHFDRFMKTCAPGO-IFXDYBPZSA-N
MW505.99 g/mol
LogP3.86
Rot. Bonds8

About N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide

N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide (PubChem CID 162563326) has the molecular formula C22H27ClF3N3O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
PubChem CID162563326
Molecular FormulaC22H27ClF3N3O3S
Molecular Weight505.99 g/mol
Exact Mass505.14
IUPAC NameN-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
SMILESC=C(Cl)/C=C\C(=C(/C)CNC(=O)c1cc(N2CCNCC2)cc(C(F)(F)F)c1)S(=O)(=O)CC
InChIInChI=1S/C22H27ClF3N3O3S/c1-4-33(31,32)20(6-5-16(3)23)15(2)14-28-21(30)17-11-18(22(24,25)26)13-19(12-17)29-9-7-27-8-10-29/h5-6,11-13,27H,3-4,7-10,14H2,1-2H3,(H,28,30)/b6-5-,20-15-
InChIKeyYHFDRFMKTCAPGO-IFXDYBPZSA-N
XLogP3.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
CID 134548383
3-ethyl-5-piperazin-1-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 118527457
1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine
CID 22345195
N-(2-piperazin-1-ylethyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 119446681
4-[[dimethyl-[3-piperazin-1-yl-5-(trifluoromethyl)phenyl]silyl]methyl]-N-ethylpiperazine-1-carboxamide
CID 20728654
3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide
CID 70645937
3-ethyl-5-piperazin-1-yl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 88876080
1-[3-iodo-5-(trifluoromethyl)phenyl]piperazine
CID 162584678
3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide
CID 70645858
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 134548583
3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 123536467
N-(2-amino-2-ethylbutyl)-3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119641158

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide (CID 162563326) is N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide is C=C(Cl)/C=C\C(=C(/C)CNC(=O)c1cc(N2CCNCC2)cc(C(F)(F)F)c1)S(=O)(=O)CC.
What is the InChIKey of N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide?
The InChIKey is YHFDRFMKTCAPGO-IFXDYBPZSA-N. The full InChI is InChI=1S/C22H27ClF3N3O3S/c1-4-33(31,32)20(6-5-16(3)23)15(2)14-28-21(30)17-11-18(22(24,25)26)13-19(12-17)29-9-7-27-8-10-29/h5-6,11-13,27H,3-4,7-10,14H2,1-2H3,(H,28,30)/b6-5-,20-15-.
What are the key properties of N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide?
N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide has a molecular weight of 505.99 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-6-chloro-3-ethylsulfonyl-2-methylhepta-2,4,6-trienyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 162563326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).