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

C24H21F9N2O3S — CID 87294172

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dihydroxythietan-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/C24H21F9N2O3S/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/h2-7,17,37-38H,8-11H2,1H3,(H,35,36)
InChIKeyYPVNCKRKTNAJIA-UHFFFAOYSA-N
MW588.49 g/mol
LogP6.59
Rot. Bonds4

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

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dihydroxythietan-3-yl)-2-methylbenzamide (PubChem CID 87294172) has the molecular formula C24H21F9N2O3S and a molecular weight of 588.49 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dihydroxythietan-3-yl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dihydroxythietan-3-yl)-2-methylbenzamide
PubChem CID87294172
Molecular FormulaC24H21F9N2O3S
Molecular Weight588.49 g/mol
Exact Mass588.11
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dihydroxythietan-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/C24H21F9N2O3S/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/h2-7,17,37-38H,8-11H2,1H3,(H,35,36)
InChIKeyYPVNCKRKTNAJIA-UHFFFAOYSA-N
XLogP6.59
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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
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]-2-methyl-N-(thietan-3-yl)benzamide
CID 58270987
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
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-bromo-N-(thietan-3-yl)benzamide
CID 58271000
4-[4-(3,5-dichloro-phenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrol-2-yl]-2-methyl-N-thietan-3-yl-benzamide
CID 66655309
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 68206323

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-dihydroxythietan-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-dihydroxythietan-3-yl)-2-methylbenzamide (CID 87294172) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dihydroxythietan-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-dihydroxythietan-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-dihydroxythietan-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-dihydroxythietan-3-yl)-2-methylbenzamide?
The InChIKey is YPVNCKRKTNAJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F9N2O3S/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/h2-7,17,37-38H,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-dihydroxythietan-3-yl)-2-methylbenzamide?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-N-(1,1-dihydroxythietan-3-yl)-2-methylbenzamide has a molecular weight of 588.49 g/mol, XLogP of 6.59, 4 rotatable bonds, 3 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-dihydroxythietan-3-yl)-2-methylbenzamide is sourced from PubChem (CID 87294172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).