[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone

C24H29F3N8O2 — CID 166476332

IUPAC[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone
SMILESCC(C)c1nnc2nc(NCc3cc(N)cc(C(F)(F)F)c3)c3c(n12)CCN(C(=O)N1CCOCC1)C3
InChIInChI=1S/C24H29F3N8O2/c1-14(2)21-31-32-22-30-20(29-12-15-9-16(24(25,26)27)11-17(28)10-15)18-13-34(4-3-19(18)35(21)22)23(36)33-5-7-37-8-6-33/h9-11,14H,3-8,12-13,28H2,1-2H3,(H,29,30,32)
InChIKeyFCEVNQNKVPGVAZ-UHFFFAOYSA-N
MW518.54 g/mol
LogP3.27
Rot. Bonds4

About [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone

[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone (PubChem CID 166476332) has the molecular formula C24H29F3N8O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone
PubChem CID166476332
Molecular FormulaC24H29F3N8O2
Molecular Weight518.54 g/mol
Exact Mass518.24
IUPAC Name[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone
SMILESCC(C)c1nnc2nc(NCc3cc(N)cc(C(F)(F)F)c3)c3c(n12)CCN(C(=O)N1CCOCC1)C3
InChIInChI=1S/C24H29F3N8O2/c1-14(2)21-31-32-22-30-20(29-12-15-9-16(24(25,26)27)11-17(28)10-15)18-13-34(4-3-19(18)35(21)22)23(36)33-5-7-37-8-6-33/h9-11,14H,3-8,12-13,28H2,1-2H3,(H,29,30,32)
InChIKeyFCEVNQNKVPGVAZ-UHFFFAOYSA-N
XLogP3.27
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[7-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-morpholin-4-ylmethanone
CID 166476672
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-(methylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155688148
1-[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-methyl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]pent-4-en-1-one;ethane
CID 166476226
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
CID 166594758
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxolan-3-yl)methanone
CID 155687216
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687163
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-7-methoxy-2-methylquinazolin-6-yl] morpholine-4-carboxylate
CID 167197929
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(1-methoxycyclopropyl)methanone
CID 155687302
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone
CID 155687475
(E)-1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-(methyliminomethyl)pent-2-en-1-one;2-methylpropane
CID 155686708
[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl)methanone
CID 155687849
[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone
CID 166476327

Frequently Asked Questions

What is the IUPAC name of [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone?
The IUPAC name of [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone (CID 166476332) is [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone is CC(C)c1nnc2nc(NCc3cc(N)cc(C(F)(F)F)c3)c3c(n12)CCN(C(=O)N1CCOCC1)C3.
What is the InChIKey of [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone?
The InChIKey is FCEVNQNKVPGVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O2/c1-14(2)21-31-32-22-30-20(29-12-15-9-16(24(25,26)27)11-17(28)10-15)18-13-34(4-3-19(18)35(21)22)23(36)33-5-7-37-8-6-33/h9-11,14H,3-8,12-13,28H2,1-2H3,(H,29,30,32).
What are the key properties of [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone?
[8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone has a molecular weight of 518.54 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-3-propan-2-yl-2,4,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 166476332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).