(3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide

C17H21F6NO3 — CID 139414577

IUPAC(3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide
SMILESCC(C)[C@](O)(CC(=O)N[C@@H](C)c1cccc(OCC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C17H21F6NO3/c1-10(2)15(26,17(21,22)23)8-14(25)24-11(3)12-5-4-6-13(7-12)27-9-16(18,19)20/h4-7,10-11,26H,8-9H2,1-3H3,(H,24,25)/t11-,15+/m0/s1
InChIKeyZJSNQDOKKXXIEB-XHDPSFHLSA-N
MW401.35 g/mol
LogP4.14
Rot. Bonds7

About (3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide

(3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide (PubChem CID 139414577) has the molecular formula C17H21F6NO3 and a molecular weight of 401.35 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide
PubChem CID139414577
Molecular FormulaC17H21F6NO3
Molecular Weight401.35 g/mol
Exact Mass401.14
IUPAC Name(3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide
SMILESCC(C)[C@](O)(CC(=O)N[C@@H](C)c1cccc(OCC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C17H21F6NO3/c1-10(2)15(26,17(21,22)23)8-14(25)24-11(3)12-5-4-6-13(7-12)27-9-16(18,19)20/h4-7,10-11,26H,8-9H2,1-3H3,(H,24,25)/t11-,15+/m0/s1
InChIKeyZJSNQDOKKXXIEB-XHDPSFHLSA-N
XLogP4.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-1,1,1-trifluoro-2-hydroxy-2-methyl-6-[3-(2,2,2-trifluoroethoxy)phenyl]heptan-4-one
CID 139428084
6-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazine-2-carboxamide
CID 174811246
(3S)-5,5,5-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139428063
2-acetamido-6-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1H-pyrazine-2-carboxamide
CID 174811038
CID 158721674
CID 158721674
2,2,2-trifluoroethyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 81373961
4,4,5,5-tetrafluoro-3-hydroxy-3-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139414552
2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 67508998
2-methylpropan-2-amine;N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162622088
5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 61058990
2-(ethylamino)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 151094917
2-(3-methyl-2-oxobutyl)-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 159341282

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide?
The IUPAC name of (3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide (CID 139414577) is (3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide.
What is the SMILES notation for (3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide?
The canonical SMILES for (3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide is CC(C)[C@](O)(CC(=O)N[C@@H](C)c1cccc(OCC(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide?
The InChIKey is ZJSNQDOKKXXIEB-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H21F6NO3/c1-10(2)15(26,17(21,22)23)8-14(25)24-11(3)12-5-4-6-13(7-12)27-9-16(18,19)20/h4-7,10-11,26H,8-9H2,1-3H3,(H,24,25)/t11-,15+/m0/s1.
What are the key properties of (3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide?
(3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide has a molecular weight of 401.35 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-methyl-N-[(1S)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(trifluoromethyl)pentanamide is sourced from PubChem (CID 139414577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).