(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C19H17F4N3O — CID 168862552

IUPAC(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESCc1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)cc1C(F)(F)F
InChIInChI=1S/C19H17F4N3O/c1-10-2-3-11(8-15(10)19(21,22)23)25-18(27)26-12-4-5-16(26)13-6-7-24-17(20)14(13)9-12/h2-3,6-8,12,16H,4-5,9H2,1H3,(H,25,27)/t12-,16+/m0/s1
InChIKeyIOFBMVGNJWODEU-BLLLJJGKSA-N
MW379.36 g/mol
LogP4.84
Rot. Bonds1

About (1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 168862552) has the molecular formula C19H17F4N3O and a molecular weight of 379.36 g/mol. Its IUPAC name is (1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID168862552
Molecular FormulaC19H17F4N3O
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESCc1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)cc1C(F)(F)F
InChIInChI=1S/C19H17F4N3O/c1-10-2-3-11(8-15(10)19(21,22)23)25-18(27)26-12-4-5-16(26)13-6-7-24-17(20)14(13)9-12/h2-3,6-8,12,16H,4-5,9H2,1H3,(H,25,27)/t12-,16+/m0/s1
InChIKeyIOFBMVGNJWODEU-BLLLJJGKSA-N
XLogP4.84
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862795
(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862523
(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862573
N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862443
(1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548771
(1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862408
(1R,9S)-6-fluoro-N-(6-phenoxy-3-pyridinyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548639
N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548637
(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862643
N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate
CID 175889351
N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide
CID 166098781
6-fluoro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548765

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 168862552) is (1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is Cc1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)cc1C(F)(F)F.
What is the InChIKey of (1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is IOFBMVGNJWODEU-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H17F4N3O/c1-10-2-3-11(8-15(10)19(21,22)23)25-18(27)26-12-4-5-16(26)13-6-7-24-17(20)14(13)9-12/h2-3,6-8,12,16H,4-5,9H2,1H3,(H,25,27)/t12-,16+/m0/s1.
What are the key properties of (1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 379.36 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 168862552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).