4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide

C22H18Cl2F3NOS2 — CID 118388830

IUPAC4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1
InChIInChI=1S/C22H18Cl2F3NOS2/c1-12-4-13(2-3-19(12)20(29)28-18-10-30-11-18)14-8-21(31-9-14,22(25,26)27)15-5-16(23)7-17(24)6-15/h2-7,9,18H,8,10-11H2,1H3,(H,28,29)
InChIKeyNDXPATRXXMITFX-UHFFFAOYSA-N
MW504.43 g/mol
LogP7.08
Rot. Bonds4

About 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide

4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide (PubChem CID 118388830) has the molecular formula C22H18Cl2F3NOS2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide
PubChem CID118388830
Molecular FormulaC22H18Cl2F3NOS2
Molecular Weight504.43 g/mol
Exact Mass503.02
IUPAC Name4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1
InChIInChI=1S/C22H18Cl2F3NOS2/c1-12-4-13(2-3-19(12)20(29)28-18-10-30-11-18)14-8-21(31-9-14,22(25,26)27)15-5-16(23)7-17(24)6-15/h2-7,9,18H,8,10-11H2,1H3,(H,28,29)
InChIKeyNDXPATRXXMITFX-UHFFFAOYSA-N
XLogP7.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylbenzamide
CID 90134444
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thian-3-yl)benzamide
CID 175263869
1-chloro-N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]propan-2-imine
CID 123483897
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-1,3-dihydropyrrol-4-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 169098501
N-[[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methylphenyl]methyl]-3-methylsulfanylprop-1-en-2-amine
CID 118509252
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutanoyl]-2-methyl-N-(thietan-3-yl)benzamide
CID 89444270
N-[1-[4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]phenyl]ethyl]cyclopropanecarboxamide
CID 123712139
4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(oxetan-3-yl)benzamide
CID 54761563
4-[5-(4-bromo-3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 118219264
4-[5-(3,5-dichlorophenyl)-4-(2,2-difluoroethoxyimino)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 87233109
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]-2-methylbenzoic acid;1,1-dioxothietan-3-amine;hydrochloride
CID 158310853

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide (CID 118388830) is 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide is Cc1cc(C2=CSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1.
What is the InChIKey of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The InChIKey is NDXPATRXXMITFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3NOS2/c1-12-4-13(2-3-19(12)20(29)28-18-10-30-11-18)14-8-21(31-9-14,22(25,26)27)15-5-16(23)7-17(24)6-15/h2-7,9,18H,8,10-11H2,1H3,(H,28,29).
What are the key properties of 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide?
4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 504.43 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-thiophen-4-yl]-2-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 118388830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).