3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide

C17H19F6NO4 — CID 155786724

IUPAC3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
SMILESO=C(CC(O)C1CC(F)(F)C1)N[C@@H](COC(F)F)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H19F6NO4/c18-15(19)27-8-12(9-2-1-3-11(4-9)28-16(20)21)24-14(26)5-13(25)10-6-17(22,23)7-10/h1-4,10,12-13,15-16,25H,5-8H2,(H,24,26)/t12-,13?/m0/s1
InChIKeyJXROOIQJGMWIPA-UEWDXFNNSA-N
MW415.33 g/mol
LogP3.48
Rot. Bonds10

About 3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide

3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide (PubChem CID 155786724) has the molecular formula C17H19F6NO4 and a molecular weight of 415.33 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
PubChem CID155786724
Molecular FormulaC17H19F6NO4
Molecular Weight415.33 g/mol
Exact Mass415.12
IUPAC Name3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
SMILESO=C(CC(O)C1CC(F)(F)C1)N[C@@H](COC(F)F)c1cccc(OC(F)F)c1
InChIInChI=1S/C17H19F6NO4/c18-15(19)27-8-12(9-2-1-3-11(4-9)28-16(20)21)24-14(26)5-13(25)10-6-17(22,23)7-10/h1-4,10,12-13,15-16,25H,5-8H2,(H,24,26)/t12-,13?/m0/s1
InChIKeyJXROOIQJGMWIPA-UEWDXFNNSA-N
XLogP3.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3S)-3-cyclopentyl-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide
CID 155786727
N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 139414492
N-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-[(1S,2S)-2-hydroxy-1-(trifluoromethyl)cyclopropyl]propanamide
CID 177251719
CID 157197673
CID 157197673
(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethanamine;N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxy-3,4-dimethylpentanamide;3-hydroxy-3,4-dimethylpentanoic acid;hydrochloride
CID 158330106
N-[1-[3-(difluoromethoxy)phenyl]ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167924571
3-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119949773
N-[1-[3-(difluoromethoxy)phenyl]-2-propan-2-yloxyethyl]propan-1-amine
CID 105013280
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
(1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
CID 171268438
(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 139414551

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide (CID 155786724) is 3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide is O=C(CC(O)C1CC(F)(F)C1)N[C@@H](COC(F)F)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide?
The InChIKey is JXROOIQJGMWIPA-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H19F6NO4/c18-15(19)27-8-12(9-2-1-3-11(4-9)28-16(20)21)24-14(26)5-13(25)10-6-17(22,23)7-10/h1-4,10,12-13,15-16,25H,5-8H2,(H,24,26)/t12-,13?/m0/s1.
What are the key properties of 3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide?
3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide has a molecular weight of 415.33 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-N-[(1R)-2-(difluoromethoxy)-1-[3-(difluoromethoxy)phenyl]ethyl]-3-hydroxypropanamide is sourced from PubChem (CID 155786724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).