N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide

C18H15F3N2O3 — CID 90810707

IUPACN-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O3/c1-8(24)22-12-5-11(18(19,20)21)6-13(7-12)23-16(25)14-9-2-3-10(4-9)15(14)17(23)26/h2-3,5-7,9-10,25-26H,4H2,1H3,(H,22,24)/t9-,10+
InChIKeyIDDAHYNOPNPZLF-AOOOYVTPSA-N
MW364.32 g/mol
LogP4.01
Rot. Bonds2

About N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide

N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 90810707) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide
PubChem CID90810707
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC NameN-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O3/c1-8(24)22-12-5-11(18(19,20)21)6-13(7-12)23-16(25)14-9-2-3-10(4-9)15(14)17(23)26/h2-3,5-7,9-10,25-26H,4H2,1H3,(H,22,24)/t9-,10+
InChIKeyIDDAHYNOPNPZLF-AOOOYVTPSA-N
XLogP4.01
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
CID 90719175
(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90733532
7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
CID 90743602
5-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
CID 90776264
(2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 90779704
4-[3,5-Bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90786958
4-[3-(Trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol
CID 90886486
(1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909788
4-(4-Fluoro-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909999
(1S,7R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90917925

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide (CID 90810707) is N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IDDAHYNOPNPZLF-AOOOYVTPSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-8(24)22-12-5-11(18(19,20)21)6-13(7-12)23-16(25)14-9-2-3-10(4-9)15(14)17(23)26/h2-3,5-7,9-10,25-26H,4H2,1H3,(H,22,24)/t9-,10+.
What are the key properties of N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide?
N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 364.32 g/mol, XLogP of 4.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 90810707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).