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

C22H19F10NO3 — CID 87313305

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide
SMILESCC(C)(CC(O)(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C22H19F10NO3/c1-18(2,15-8-13(23)3-4-16(15)34)10-19(36,22(30,31)32)9-17(35)33-14-6-11(20(24,25)26)5-12(7-14)21(27,28)29/h3-8,34,36H,9-10H2,1-2H3,(H,33,35)
InChIKeyGPFZIQDDPHKFLD-UHFFFAOYSA-N
MW535.38 g/mol
LogP6.56
Rot. Bonds6

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

N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide (PubChem CID 87313305) has the molecular formula C22H19F10NO3 and a molecular weight of 535.38 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide
PubChem CID87313305
Molecular FormulaC22H19F10NO3
Molecular Weight535.38 g/mol
Exact Mass535.12
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide
SMILESCC(C)(CC(O)(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C22H19F10NO3/c1-18(2,15-8-13(23)3-4-16(15)34)10-19(36,22(30,31)32)9-17(35)33-14-6-11(20(24,25)26)5-12(7-14)21(27,28)29/h3-8,34,36H,9-10H2,1-2H3,(H,33,35)
InChIKeyGPFZIQDDPHKFLD-UHFFFAOYSA-N
XLogP6.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.38
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 10052412
4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol
CID 58959967
2-(4-benzyl-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-4-fluorophenol
CID 58959924
(3R)-5-(5-fluoro-2-methylphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoic acid
CID 58509551
methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 23584372
methyl 5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate
CID 71210621
4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-pyridin-3-yl-2-(trifluoromethyl)pentanamide
CID 10000200
4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile
CID 58960010
[2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-indol-6-yl] methyl carbonate
CID 87801108
2-benzyl-N-(3,5-dimethylphenyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanamide
CID 10216725
2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-phenylpentanamide
CID 10287636
4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
CID 46937290

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide (CID 87313305) is N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide is CC(C)(CC(O)(CC(=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]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide?
The InChIKey is GPFZIQDDPHKFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F10NO3/c1-18(2,15-8-13(23)3-4-16(15)34)10-19(36,22(30,31)32)9-17(35)33-14-6-11(20(24,25)26)5-12(7-14)21(27,28)29/h3-8,34,36H,9-10H2,1-2H3,(H,33,35).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide has a molecular weight of 535.38 g/mol, XLogP of 6.56, 6 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]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide is sourced from PubChem (CID 87313305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).