7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene

C24H25F3N2 — CID 45380570

IUPAC7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
SMILESCc1ccc2c(c1)c1c(n2CCc2cccc(C(F)(F)F)c2)C2CCN(CC2)C1
InChIInChI=1S/C24H25F3N2/c1-16-5-6-22-20(13-16)21-15-28-10-8-18(9-11-28)23(21)29(22)12-7-17-3-2-4-19(14-17)24(25,26)27/h2-6,13-14,18H,7-12,15H2,1H3
InChIKeyAKKPEJBXBPHZDD-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.90
Rot. Bonds3

About 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene

7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene (PubChem CID 45380570) has the molecular formula C24H25F3N2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene.

Molecular Properties

Compound Name7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
PubChem CID45380570
Molecular FormulaC24H25F3N2
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
SMILESCc1ccc2c(c1)c1c(n2CCc2cccc(C(F)(F)F)c2)C2CCN(CC2)C1
InChIInChI=1S/C24H25F3N2/c1-16-5-6-22-20(13-16)21-15-28-10-8-18(9-11-28)23(21)29(22)12-7-17-3-2-4-19(14-17)24(25,26)27/h2-6,13-14,18H,7-12,15H2,1H3
InChIKeyAKKPEJBXBPHZDD-UHFFFAOYSA-N
XLogP5.90
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene with MolForge

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Related Compounds

7-methyl-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene;7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 160956547
7-methyl-3-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 45380666
(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 67543713
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066261
7-methyl-3-quinolin-2-yl-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene
CID 45381395
3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-indole
CID 67753310
2-ethyl-3,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51030754
1-(1-methylindol-3-yl)-3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-en-1-one
CID 67881191
2,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-3-ol
CID 141242897
2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 25233338
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725694
2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 143825782

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The IUPAC name of 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene (CID 45380570) is 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene.
What is the SMILES notation for 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The canonical SMILES for 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene is Cc1ccc2c(c1)c1c(n2CCc2cccc(C(F)(F)F)c2)C2CCN(CC2)C1.
What is the InChIKey of 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
The InChIKey is AKKPEJBXBPHZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2/c1-16-5-6-22-20(13-16)21-15-28-10-8-18(9-11-28)23(21)29(22)12-7-17-3-2-4-19(14-17)24(25,26)27/h2-6,13-14,18H,7-12,15H2,1H3.
What are the key properties of 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene?
7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene has a molecular weight of 398.47 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,12-diazatetracyclo[10.2.2.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraene is sourced from PubChem (CID 45380570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).