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

C17H22F5NO4 — CID 139414492

IUPACN-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
SMILESCC(C)(C)C(O)CC(=O)NC(COC(F)F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H22F5NO4/c1-16(2,3)13(24)8-14(25)23-12(9-26-15(18)19)10-5-4-6-11(7-10)27-17(20,21)22/h4-7,12-13,15,24H,8-9H2,1-3H3,(H,23,25)
InChIKeyRLKLPBLSMYCIMR-UHFFFAOYSA-N
MW399.36 g/mol
LogP3.78
Rot. Bonds8

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

N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide (PubChem CID 139414492) has the molecular formula C17H22F5NO4 and a molecular weight of 399.36 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
PubChem CID139414492
Molecular FormulaC17H22F5NO4
Molecular Weight399.36 g/mol
Exact Mass399.15
IUPAC NameN-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
SMILESCC(C)(C)C(O)CC(=O)NC(COC(F)F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H22F5NO4/c1-16(2,3)13(24)8-14(25)23-12(9-26-15(18)19)10-5-4-6-11(7-10)27-17(20,21)22/h4-7,12-13,15,24H,8-9H2,1-3H3,(H,23,25)
InChIKeyRLKLPBLSMYCIMR-UHFFFAOYSA-N
XLogP3.78
TPSA67.79 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 ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 157197673
CID 157197673
(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 139414551
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212
N-[2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 175213315
N-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-[(1S,2S)-2-hydroxy-1-(trifluoromethyl)cyclopropyl]propanamide
CID 177251719
(3S)-3-cyclopentyl-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
CID 155786727
(3R)-2-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 153423673
N-[2-ethoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 155778224
3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide;(3R)-3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide;(3S)-3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
CID 160707426
3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
CID 155786724
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
The IUPAC name of N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide (CID 139414492) is N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
The canonical SMILES for N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide is CC(C)(C)C(O)CC(=O)NC(COC(F)F)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
The InChIKey is RLKLPBLSMYCIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F5NO4/c1-16(2,3)13(24)8-14(25)23-12(9-26-15(18)19)10-5-4-6-11(7-10)27-17(20,21)22/h4-7,12-13,15,24H,8-9H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide?
N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide has a molecular weight of 399.36 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide is sourced from PubChem (CID 139414492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).