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

C24H16F12N2OS — CID 58270982

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CSC1)c1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C24H16F12N2OS/c25-21(26,27)13-4-12(5-14(6-13)22(28,29)30)20(24(34,35)36)7-18(37-10-20)11-1-2-16(17(3-11)23(31,32)33)19(39)38-15-8-40-9-15/h1-6,15H,7-10H2,(H,38,39)
InChIKeyFSCGDHAJBBFVEK-UHFFFAOYSA-N
MW608.45 g/mol
LogP7.28
Rot. Bonds4

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

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide (PubChem CID 58270982) has the molecular formula C24H16F12N2OS and a molecular weight of 608.45 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
PubChem CID58270982
Molecular FormulaC24H16F12N2OS
Molecular Weight608.45 g/mol
Exact Mass608.08
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
SMILESO=C(NC1CSC1)c1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C24H16F12N2OS/c25-21(26,27)13-4-12(5-14(6-13)22(28,29)30)20(24(34,35)36)7-18(37-10-20)11-1-2-16(17(3-11)23(31,32)33)19(39)38-15-8-40-9-15/h1-6,15H,7-10H2,(H,38,39)
InChIKeyFSCGDHAJBBFVEK-UHFFFAOYSA-N
XLogP7.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.45
LogP ≤ 57.28
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-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide (CID 58270982) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide is O=C(NC1CSC1)c1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is FSCGDHAJBBFVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F12N2OS/c25-21(26,27)13-4-12(5-14(6-13)22(28,29)30)20(24(34,35)36)7-18(37-10-20)11-1-2-16(17(3-11)23(31,32)33)19(39)38-15-8-40-9-15/h1-6,15H,7-10H2,(H,38,39).
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 608.45 g/mol, XLogP of 7.28, 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]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 58270982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).