N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide

C19H16F3N3O2 — CID 11530902

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide
SMILESCOc1cc(NC(=O)C2CCc3cccc4ncn2c34)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O2/c1-27-14-8-12(19(20,21)22)7-13(9-14)24-18(26)16-6-5-11-3-2-4-15-17(11)25(16)10-23-15/h2-4,7-10,16H,5-6H2,1H3,(H,24,26)
InChIKeyCECGTPSMLOQWAG-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.19
Rot. Bonds3

About N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide

N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide (PubChem CID 11530902) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide
PubChem CID11530902
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide
SMILESCOc1cc(NC(=O)C2CCc3cccc4ncn2c34)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O2/c1-27-14-8-12(19(20,21)22)7-13(9-14)24-18(26)16-6-5-11-3-2-4-15-17(11)25(16)10-23-15/h2-4,7-10,16H,5-6H2,1H3,(H,24,26)
InChIKeyCECGTPSMLOQWAG-UHFFFAOYSA-N
XLogP4.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 127043076
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CID 971869
N-(3,5-dimethoxyphenyl)-2-(7-ethynylbenzimidazol-1-yl)acetamide
CID 11544556
2-(7-bromobenzimidazol-1-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 11440680
4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214691
(2R)-1-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 41024699
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CID 69057355
1-N-(3-methoxyphenyl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143378
N-(3-methoxyphenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110421968
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43872907
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4271518

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide (CID 11530902) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide is COc1cc(NC(=O)C2CCc3cccc4ncn2c34)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide?
The InChIKey is CECGTPSMLOQWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-27-14-8-12(19(20,21)22)7-13(9-14)24-18(26)16-6-5-11-3-2-4-15-17(11)25(16)10-23-15/h2-4,7-10,16H,5-6H2,1H3,(H,24,26).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide has a molecular weight of 375.35 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide is sourced from PubChem (CID 11530902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).