4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide

C24H19F9N2O3S — CID 52912213

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
SMILESCc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C24H19F9N2O3S/c1-12-4-13(2-3-18(12)20(36)35-17-9-39(37,38)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)
InChIKeyLTMVPUUHADXNMV-UHFFFAOYSA-N
MW586.48 g/mol
LogP5.25
Rot. Bonds4

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide (PubChem CID 52912213) has the molecular formula C24H19F9N2O3S and a molecular weight of 586.48 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
PubChem CID52912213
Molecular FormulaC24H19F9N2O3S
Molecular Weight586.48 g/mol
Exact Mass586.10
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide
SMILESCc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C24H19F9N2O3S/c1-12-4-13(2-3-18(12)20(36)35-17-9-39(37,38)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)
InChIKeyLTMVPUUHADXNMV-UHFFFAOYSA-N
XLogP5.25
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide (CID 52912213) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide is Cc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)NC1CS(=O)(=O)C1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide?
The InChIKey is LTMVPUUHADXNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F9N2O3S/c1-12-4-13(2-3-18(12)20(36)35-17-9-39(37,38)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]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide has a molecular weight of 586.48 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-N-(1,1-dioxothietan-3-yl)-2-methylbenzamide is sourced from PubChem (CID 52912213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).