(3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide

C17H22F5NO4 — CID 153423673

IUPAC(3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
SMILESCC(C)(C)[C@H](O)C(C(N)=O)[C@@H](COC(F)F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H22F5NO4/c1-16(2,3)13(24)12(14(23)25)11(8-26-15(18)19)9-5-4-6-10(7-9)27-17(20,21)22/h4-7,11-13,15,24H,8H2,1-3H3,(H2,23,25)/t11-,12?,13+/m0/s1
InChIKeyHVQRVVGRJLRDGX-IAMFDIQRSA-N
MW399.36 g/mol
LogP3.42
Rot. Bonds8

About (3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide

(3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide (PubChem CID 153423673) has the molecular formula C17H22F5NO4 and a molecular weight of 399.36 g/mol. Its IUPAC name is (3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
PubChem CID153423673
Molecular FormulaC17H22F5NO4
Molecular Weight399.36 g/mol
Exact Mass399.15
IUPAC Name(3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
SMILESCC(C)(C)[C@H](O)C(C(N)=O)[C@@H](COC(F)F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H22F5NO4/c1-16(2,3)13(24)12(14(23)25)11(8-26-15(18)19)9-5-4-6-10(7-9)27-17(20,21)22/h4-7,11-13,15,24H,8H2,1-3H3,(H2,23,25)/t11-,12?,13+/m0/s1
InChIKeyHVQRVVGRJLRDGX-IAMFDIQRSA-N
XLogP3.42
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 139414492
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
2-amino-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104709
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
methyl 2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 107105204
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
CID 157197673
CID 157197673
2-(cyclopropylmethylamino)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104719
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
The IUPAC name of (3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide (CID 153423673) is (3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide.
What is the SMILES notation for (3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
The canonical SMILES for (3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide is CC(C)(C)[C@H](O)C(C(N)=O)[C@@H](COC(F)F)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
The InChIKey is HVQRVVGRJLRDGX-IAMFDIQRSA-N. The full InChI is InChI=1S/C17H22F5NO4/c1-16(2,3)13(24)12(14(23)25)11(8-26-15(18)19)9-5-4-6-10(7-9)27-17(20,21)22/h4-7,11-13,15,24H,8H2,1-3H3,(H2,23,25)/t11-,12?,13+/m0/s1.
What are the key properties of (3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
(3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide has a molecular weight of 399.36 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide is sourced from PubChem (CID 153423673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).