2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide

C16H16F7NO3 — CID 155786696

IUPAC2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide
SMILESO=C(CC1(O)CC(F)(F)C1)N[C@@H](CC(F)F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H16F7NO3/c17-12(18)5-11(9-2-1-3-10(4-9)27-16(21,22)23)24-13(25)6-14(26)7-15(19,20)8-14/h1-4,11-12,26H,5-8H2,(H,24,25)/t11-/m0/s1
InChIKeyOIAURZOOVQHDDC-NSHDSACASA-N
MW403.29 g/mol
LogP3.95
Rot. Bonds7

About 2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide

2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide (PubChem CID 155786696) has the molecular formula C16H16F7NO3 and a molecular weight of 403.29 g/mol. Its IUPAC name is 2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide.

Molecular Properties

Compound Name2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide
PubChem CID155786696
Molecular FormulaC16H16F7NO3
Molecular Weight403.29 g/mol
Exact Mass403.10
IUPAC Name2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide
SMILESO=C(CC1(O)CC(F)(F)C1)N[C@@H](CC(F)F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H16F7NO3/c17-12(18)5-11(9-2-1-3-10(4-9)27-16(21,22)23)24-13(25)6-14(26)7-15(19,20)8-14/h1-4,11-12,26H,5-8H2,(H,24,25)/t11-/m0/s1
InChIKeyOIAURZOOVQHDDC-NSHDSACASA-N
XLogP3.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-2-cyano-1-[3-(trifluoromethoxy)phenyl]ethyl]-2-(3,3-difluoro-1-hydroxycyclobutyl)acetamide
CID 155786690
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
N-[(1R)-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-[(1S,2S)-2-hydroxy-1-(trifluoromethyl)cyclopropyl]propanamide
CID 177251719
N-[2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-hydroxy-4,4-dimethylpentanamide
CID 139414492
4,4,5,5-tetrafluoro-3-hydroxy-3-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139414552
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
2-(cyclopropylmethylamino)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104719
N-[2-ethoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 155778224
(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
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide?
The IUPAC name of 2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide (CID 155786696) is 2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide.
What is the SMILES notation for 2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide?
The canonical SMILES for 2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide is O=C(CC1(O)CC(F)(F)C1)N[C@@H](CC(F)F)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide?
The InChIKey is OIAURZOOVQHDDC-NSHDSACASA-N. The full InChI is InChI=1S/C16H16F7NO3/c17-12(18)5-11(9-2-1-3-10(4-9)27-16(21,22)23)24-13(25)6-14(26)7-15(19,20)8-14/h1-4,11-12,26H,5-8H2,(H,24,25)/t11-/m0/s1.
What are the key properties of 2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide?
2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide has a molecular weight of 403.29 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-1-hydroxycyclobutyl)-N-[(1S)-3,3-difluoro-1-[3-(trifluoromethoxy)phenyl]propyl]acetamide is sourced from PubChem (CID 155786696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).