2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide

C20H21ClF3N3OS — CID 55787776

IUPAC2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N3OS/c1-26-7-9-27(10-8-26)13-3-6-18(16(11-13)20(22,23)24)25-19(28)15-12-14(29-2)4-5-17(15)21/h3-6,11-12H,7-10H2,1-2H3,(H,25,28)
InChIKeyCXFNVOBBSKCIMD-UHFFFAOYSA-N
MW443.92 g/mol
LogP5.08
Rot. Bonds4

About 2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide

2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide (PubChem CID 55787776) has the molecular formula C20H21ClF3N3OS and a molecular weight of 443.92 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide
PubChem CID55787776
Molecular FormulaC20H21ClF3N3OS
Molecular Weight443.92 g/mol
Exact Mass443.10
IUPAC Name2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C(F)(F)F)c1
InChIInChI=1S/C20H21ClF3N3OS/c1-26-7-9-27(10-8-26)13-3-6-18(16(11-13)20(22,23)24)25-19(28)15-12-14(29-2)4-5-17(15)21/h3-6,11-12H,7-10H2,1-2H3,(H,25,28)
InChIKeyCXFNVOBBSKCIMD-UHFFFAOYSA-N
XLogP5.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.92
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-5-methylsulfanylbenzamide
CID 8834278
5-chloro-2-methoxy-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 55788209
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 55788275
5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 55788114
2,5-dichloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559242
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-propylsulfanylacetamide
CID 55880920
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 55787869
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 55788437
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]octanamide
CID 55788373
2-(2-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 55788020
2-(3-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 55788115
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253975

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide (CID 55787776) is 2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide?
The InChIKey is CXFNVOBBSKCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3OS/c1-26-7-9-27(10-8-26)13-3-6-18(16(11-13)20(22,23)24)25-19(28)15-12-14(29-2)4-5-17(15)21/h3-6,11-12H,7-10H2,1-2H3,(H,25,28).
What are the key properties of 2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide?
2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide has a molecular weight of 443.92 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 55787776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).