4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

C19H16Cl2F6N2O2 — CID 87813833

IUPAC4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(NCC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C19H16Cl2F6N2O2/c1-10-4-14(2-3-15(10)16(30)29-9-18(22,23)24)28-8-17(31,19(25,26)27)11-5-12(20)7-13(21)6-11/h2-7,28,31H,8-9H2,1H3,(H,29,30)
InChIKeyGWUNMTWAVFJOGL-UHFFFAOYSA-N
MW489.24 g/mol
LogP5.46
Rot. Bonds6

About 4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 87813833) has the molecular formula C19H16Cl2F6N2O2 and a molecular weight of 489.24 g/mol. Its IUPAC name is 4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID87813833
Molecular FormulaC19H16Cl2F6N2O2
Molecular Weight489.24 g/mol
Exact Mass488.05
IUPAC Name4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(NCC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C19H16Cl2F6N2O2/c1-10-4-14(2-3-15(10)16(30)29-9-18(22,23)24)28-8-17(31,19(25,26)27)11-5-12(20)7-13(21)6-11/h2-7,28,31H,8-9H2,1H3,(H,29,30)
InChIKeyGWUNMTWAVFJOGL-UHFFFAOYSA-N
XLogP5.46
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.24
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 87813833) is 4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(NCC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is GWUNMTWAVFJOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F6N2O2/c1-10-4-14(2-3-15(10)16(30)29-9-18(22,23)24)28-8-17(31,19(25,26)27)11-5-12(20)7-13(21)6-11/h2-7,28,31H,8-9H2,1H3,(H,29,30).
What are the key properties of 4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 489.24 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 87813833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).