14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

C24H25F3N2 — CID 2867898

IUPAC14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(C(F)(F)F)cc2)C3CCC1
InChIInChI=1S/C24H25F3N2/c1-16-6-11-21-20(14-16)19-4-2-5-22-23(19)29(21)13-3-12-28(22)15-17-7-9-18(10-8-17)24(25,26)27/h6-11,14,22H,2-5,12-13,15H2,1H3
InChIKeyLPYCRSDEHJIWIV-UHFFFAOYSA-N
MW398.47 g/mol
LogP6.25
Rot. Bonds2

About 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (PubChem CID 2867898) has the molecular formula C24H25F3N2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.

Molecular Properties

Compound Name14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
PubChem CID2867898
Molecular FormulaC24H25F3N2
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(C(F)(F)F)cc2)C3CCC1
InChIInChI=1S/C24H25F3N2/c1-16-6-11-21-20(14-16)19-4-2-5-22-23(19)29(21)13-3-12-28(22)15-17-7-9-18(10-8-17)24(25,26)27/h6-11,14,22H,2-5,12-13,15H2,1H3
InChIKeyLPYCRSDEHJIWIV-UHFFFAOYSA-N
XLogP6.25
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene with MolForge

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Related Compounds

(5S)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350053
(5R)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350055
14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867884
6-[(2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867870
14-methyl-6-[(2-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867883
6-[(5-bromo-2-methoxyphenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867871
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanesulfonic acid
CID 2246139
2-chloro-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanone
CID 712165
N,N-diethyl-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanamine
CID 746848
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077
(2S)-1-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-3-phenylpropan-2-ol
CID 7011186

Frequently Asked Questions

What is the IUPAC name of 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The IUPAC name of 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (CID 2867898) is 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.
What is the SMILES notation for 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The canonical SMILES for 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(C(F)(F)F)cc2)C3CCC1.
What is the InChIKey of 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The InChIKey is LPYCRSDEHJIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2/c1-16-6-11-21-20(14-16)19-4-2-5-22-23(19)29(21)13-3-12-28(22)15-17-7-9-18(10-8-17)24(25,26)27/h6-11,14,22H,2-5,12-13,15H2,1H3.
What are the key properties of 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene has a molecular weight of 398.47 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is sourced from PubChem (CID 2867898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).