4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide

C24H19F9N2OS — CID 58270987

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1
InChIInChI=1S/C24H19F9N2OS/c1-12-4-13(2-3-18(12)20(36)35-17-9-37-10-17)19-8-21(11-34-19,24(31,32)33)14-5-15(22(25,26)27)7-16(6-14)23(28,29)30/h2-7,17H,8-11H2,1H3,(H,35,36)
InChIKeyZMQBUCXCTAGJSL-UHFFFAOYSA-N
MW554.48 g/mol
LogP6.57
Rot. Bonds4

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide (PubChem CID 58270987) has the molecular formula C24H19F9N2OS and a molecular weight of 554.48 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide
PubChem CID58270987
Molecular FormulaC24H19F9N2OS
Molecular Weight554.48 g/mol
Exact Mass554.11
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide
SMILESCc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1
InChIInChI=1S/C24H19F9N2OS/c1-12-4-13(2-3-18(12)20(36)35-17-9-37-10-17)19-8-21(11-34-19,24(31,32)33)14-5-15(22(25,26)27)7-16(6-14)23(28,29)30/h2-7,17H,8-11H2,1H3,(H,35,36)
InChIKeyZMQBUCXCTAGJSL-UHFFFAOYSA-N
XLogP6.57
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.48
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 54759939
5-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 44367115
N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfanylethylcarbamoyl)phenyl]benzamide
CID 11188345
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
CID 52912213
4-[(3S)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
CID 54759938
4-[3-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide
CID 56643739
Methyl 2-[[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzoyl]amino]acetate
CID 58270974
2-methyl-N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]benzamide
CID 58270978
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
CID 58270982
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-[2-oxo-2-(thietan-3-ylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 58270990
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 58270991
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 58270995

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide (CID 58270987) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide is Cc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CSC1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?
The InChIKey is ZMQBUCXCTAGJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F9N2OS/c1-12-4-13(2-3-18(12)20(36)35-17-9-37-10-17)19-8-21(11-34-19,24(31,32)33)14-5-15(22(25,26)27)7-16(6-14)23(28,29)30/h2-7,17H,8-11H2,1H3,(H,35,36).
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide has a molecular weight of 554.48 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(thietan-3-yl)benzamide is sourced from PubChem (CID 58270987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).