4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C24H23ClF3N3O3S2 — CID 68659307

IUPAC4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(NCc3ccc(C(F)(F)F)cc3)C2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF3N3O3S2/c25-19-7-3-17(4-8-19)23(32)30-14-21-9-10-22(35-21)36(33,34)31-12-11-20(15-31)29-13-16-1-5-18(6-2-16)24(26,27)28/h1-10,20,29H,11-15H2,(H,30,32)
InChIKeyGVHIWUGNPXBCTB-UHFFFAOYSA-N
MW558.05 g/mol
LogP4.90
Rot. Bonds8

About 4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 68659307) has the molecular formula C24H23ClF3N3O3S2 and a molecular weight of 558.05 g/mol. Its IUPAC name is 4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID68659307
Molecular FormulaC24H23ClF3N3O3S2
Molecular Weight558.05 g/mol
Exact Mass557.08
IUPAC Name4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(NCc3ccc(C(F)(F)F)cc3)C2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF3N3O3S2/c25-19-7-3-17(4-8-19)23(32)30-14-21-9-10-22(35-21)36(33,34)31-12-11-20(15-31)29-13-16-1-5-18(6-2-16)24(26,27)28/h1-10,20,29H,11-15H2,(H,30,32)
InChIKeyGVHIWUGNPXBCTB-UHFFFAOYSA-N
XLogP4.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.05
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[[5-[4-(4-chloroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 87631975
4-chloro-N-[[5-[4-[[4-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659170
4-chloro-N-[[5-[3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 57443958
4-chloro-N-[[5-[2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 142684911
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202
2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide
CID 68659108
N-[[5-[4-(1-adamantylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 10281216
4-chloro-N-[[5-[3-(2-ethylhexylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[3-(octylamino)pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 158023942
acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 69025617
N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 159352689
4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161299912
4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10301851

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 68659307) is 4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCC(NCc3ccc(C(F)(F)F)cc3)C2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is GVHIWUGNPXBCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O3S2/c25-19-7-3-17(4-8-19)23(32)30-14-21-9-10-22(35-21)36(33,34)31-12-11-20(15-31)29-13-16-1-5-18(6-2-16)24(26,27)28/h1-10,20,29H,11-15H2,(H,30,32).
What are the key properties of 4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 558.05 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 68659307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).