N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide

C21H17F10NO3 — CID 10052412

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
SMILESCC(C)(CC(O)(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C21H17F10NO3/c1-17(2,14-8-12(22)3-4-15(14)33)9-18(35,21(29,30)31)16(34)32-13-6-10(19(23,24)25)5-11(7-13)20(26,27)28/h3-8,33,35H,9H2,1-2H3,(H,32,34)
InChIKeyOMJIRVVIWBKEHZ-UHFFFAOYSA-N
MW521.35 g/mol
LogP6.17
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide (PubChem CID 10052412) has the molecular formula C21H17F10NO3 and a molecular weight of 521.35 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
PubChem CID10052412
Molecular FormulaC21H17F10NO3
Molecular Weight521.35 g/mol
Exact Mass521.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
SMILESCC(C)(CC(O)(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C21H17F10NO3/c1-17(2,14-8-12(22)3-4-15(14)33)9-18(35,21(29,30)31)16(34)32-13-6-10(19(23,24)25)5-11(7-13)20(26,27)28/h3-8,33,35H,9H2,1-2H3,(H,32,34)
InChIKeyOMJIRVVIWBKEHZ-UHFFFAOYSA-N
XLogP6.17
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.35
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide (CID 10052412) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide is CC(C)(CC(O)(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)c1cc(F)ccc1O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide?
The InChIKey is OMJIRVVIWBKEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F10NO3/c1-17(2,14-8-12(22)3-4-15(14)33)9-18(35,21(29,30)31)16(34)32-13-6-10(19(23,24)25)5-11(7-13)20(26,27)28/h3-8,33,35H,9H2,1-2H3,(H,32,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide has a molecular weight of 521.35 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide is sourced from PubChem (CID 10052412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).