[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

C25H20ClF4N3O — CID 118949345

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccc(F)cc2)c2c(n1)[C@@H]1CCC[C@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C25H20ClF4N3O/c1-13-31-22(14-8-10-15(27)11-9-14)18-12-16-4-2-7-20(23(18)32-13)33(16)24(34)17-5-3-6-19(21(17)26)25(28,29)30/h3,5-6,8-11,16,20H,2,4,7,12H2,1H3/t16-,20+/m1/s1
InChIKeyUUQYJZOSGMJOAE-UZLBHIALSA-N
MW489.90 g/mol
LogP6.56
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 118949345) has the molecular formula C25H20ClF4N3O and a molecular weight of 489.90 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID118949345
Molecular FormulaC25H20ClF4N3O
Molecular Weight489.90 g/mol
Exact Mass489.12
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccc(F)cc2)c2c(n1)[C@@H]1CCC[C@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C25H20ClF4N3O/c1-13-31-22(14-8-10-15(27)11-9-14)18-12-16-4-2-7-20(23(18)32-13)33(16)24(34)17-5-3-6-19(21(17)26)25(28,29)30/h3,5-6,8-11,16,20H,2,4,7,12H2,1H3/t16-,20+/m1/s1
InChIKeyUUQYJZOSGMJOAE-UZLBHIALSA-N
XLogP6.56
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-(4-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281547
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281948
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-3-(4-fluorophenyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
CID 49785457
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281292
(2,3-dichlorophenyl)-(2-methyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 86281816
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281817
(2-amino-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-(2,3-dichlorophenyl)methanone
CID 86281818
[2-chloro-3-(trifluoromethyl)phenyl]-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86282639
(2,3-dichloro-4-fluorophenyl)-[4-(6-fluoro-2-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 90407464
[2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 90407504
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoropyridin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 90407666
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(4-fluoropyrazolidin-3-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 118797819

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 118949345) is [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is Cc1nc(-c2ccc(F)cc2)c2c(n1)[C@@H]1CCC[C@H](C2)N1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The InChIKey is UUQYJZOSGMJOAE-UZLBHIALSA-N. The full InChI is InChI=1S/C25H20ClF4N3O/c1-13-31-22(14-8-10-15(27)11-9-14)18-12-16-4-2-7-20(23(18)32-13)33(16)24(34)17-5-3-6-19(21(17)26)25(28,29)30/h3,5-6,8-11,16,20H,2,4,7,12H2,1H3/t16-,20+/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone has a molecular weight of 489.90 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is sourced from PubChem (CID 118949345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).