5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C23H21ClF3N3OS — CID 55788114

IUPAC5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)s3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21ClF3N3OS/c1-29-10-12-30(13-11-29)17-6-7-19(18(14-17)23(25,26)27)28-22(31)21-9-8-20(32-21)15-2-4-16(24)5-3-15/h2-9,14H,10-13H2,1H3,(H,28,31)
InChIKeyOZSVUBTZGJAJGW-UHFFFAOYSA-N
MW479.96 g/mol
LogP6.09
Rot. Bonds4

About 5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide

5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 55788114) has the molecular formula C23H21ClF3N3OS and a molecular weight of 479.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID55788114
Molecular FormulaC23H21ClF3N3OS
Molecular Weight479.96 g/mol
Exact Mass479.10
IUPAC Name5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)s3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H21ClF3N3OS/c1-29-10-12-30(13-11-29)17-6-7-19(18(14-17)23(25,26)27)28-22(31)21-9-8-20(32-21)15-2-4-16(24)5-3-15/h2-9,14H,10-13H2,1H3,(H,28,31)
InChIKeyOZSVUBTZGJAJGW-UHFFFAOYSA-N
XLogP6.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-chloro-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-5-methylsulfanylbenzamide
CID 55787776
2-(3-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 55788115
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 55788437
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 55787869
3-methyl-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55788023
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253975
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]octanamide
CID 55788373
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-propylsulfanylacetamide
CID 55880920
2-(2-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 55788020
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944475

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 55788114) is 5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)s3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is OZSVUBTZGJAJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3OS/c1-29-10-12-30(13-11-29)17-6-7-19(18(14-17)23(25,26)27)28-22(31)21-9-8-20(32-21)15-2-4-16(24)5-3-15/h2-9,14H,10-13H2,1H3,(H,28,31).
What are the key properties of 5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 479.96 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55788114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).