N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide

C19H17F3N2O3 — CID 91612740

IUPACN-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nn1c(O)c2c(c1O)C1CCC2C2CC12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-4,10-13,26-27H,5-7H2,(H,23,25)
InChIKeyGLTKXOARIUSIAY-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.91
Rot. Bonds2

About N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide

N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide (PubChem CID 91612740) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide
PubChem CID91612740
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC NameN-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nn1c(O)c2c(c1O)C1CCC2C2CC12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-4,10-13,26-27H,5-7H2,(H,23,25)
InChIKeyGLTKXOARIUSIAY-UHFFFAOYSA-N
XLogP3.91
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-Dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 91572954
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 90826898
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-1(9),2,5-trien-4-yl)-4-(trifluoromethyl)benzamide
CID 90829914
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-N-(trifluoromethyl)benzamide
CID 90916172
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-3-fluorobenzamide
CID 90972430
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 91003008
N-(3,5-dihydroxy-11,12-dimethyl-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 91008696
N-[(8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]-4-(trifluoromethyl)benzamide
CID 91056097
N-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8,10-tetraen-4-yl)-4-(trifluoromethyl)benzamide
CID 91081363
N-[(8S,10R)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-4-(trifluoromethyl)benzamide
CID 91150631
N-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl]-4-(trifluoromethyl)benzamide
CID 91215361
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-trien-4-yl)-4-fluorobenzamide
CID 91219440

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide (CID 91612740) is N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide is O=C(Nn1c(O)c2c(c1O)C1CCC2C2CC12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is GLTKXOARIUSIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-4,10-13,26-27H,5-7H2,(H,23,25).
What are the key properties of N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide?
N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 378.35 g/mol, XLogP of 3.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91612740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).