4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide

C24H22F6N2O2S — CID 88943111

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
SMILESCc1cc(C2=NCC(C)(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)ccc1C(=O)NC1CS(=O)C1
InChIInChI=1S/C24H22F6N2O2S/c1-13-5-14(3-4-19(13)21(33)32-18-10-35(34)11-18)20-9-22(2,12-31-20)15-6-16(23(25,26)27)8-17(7-15)24(28,29)30/h3-8,18H,9-12H2,1-2H3,(H,32,33)
InChIKeyYAYXZRSQNPDERS-UHFFFAOYSA-N
MW516.51 g/mol
LogP5.04
Rot. Bonds4

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide (PubChem CID 88943111) has the molecular formula C24H22F6N2O2S and a molecular weight of 516.51 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
PubChem CID88943111
Molecular FormulaC24H22F6N2O2S
Molecular Weight516.51 g/mol
Exact Mass516.13
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
SMILESCc1cc(C2=NCC(C)(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)ccc1C(=O)NC1CS(=O)C1
InChIInChI=1S/C24H22F6N2O2S/c1-13-5-14(3-4-19(13)21(33)32-18-10-35(34)11-18)20-9-22(2,12-31-20)15-6-16(23(25,26)27)8-17(7-15)24(28,29)30/h3-8,18H,9-12H2,1-2H3,(H,32,33)
InChIKeyYAYXZRSQNPDERS-UHFFFAOYSA-N
XLogP5.04
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide (CID 88943111) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide is Cc1cc(C2=NCC(C)(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)ccc1C(=O)NC1CS(=O)C1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
The InChIKey is YAYXZRSQNPDERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2O2S/c1-13-5-14(3-4-19(13)21(33)32-18-10-35(34)11-18)20-9-22(2,12-31-20)15-6-16(23(25,26)27)8-17(7-15)24(28,29)30/h3-8,18H,9-12H2,1-2H3,(H,32,33).
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide has a molecular weight of 516.51 g/mol, XLogP of 5.04, 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-methyl-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide is sourced from PubChem (CID 88943111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).