1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone

C25H28F3N9O2 — CID 176827308

IUPAC1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n3nnnc23)CC1
InChIInChI=1S/C25H28F3N9O2/c1-13(16-8-17(25(26,27)28)10-18(29)9-16)30-22-20-11-19(15-4-6-36(7-5-15)21(38)12-39-3)24-33-34-35-37(24)23(20)32-14(2)31-22/h8-11,13,15H,4-7,12,29H2,1-3H3,(H,30,31,32)/t13-/m1/s1
InChIKeyFJJYSFPVVIBVOQ-CYBMUJFWSA-N
MW543.55 g/mol
LogP3.50
Rot. Bonds6

About 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 176827308) has the molecular formula C25H28F3N9O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID176827308
Molecular FormulaC25H28F3N9O2
Molecular Weight543.55 g/mol
Exact Mass543.23
IUPAC Name1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n3nnnc23)CC1
InChIInChI=1S/C25H28F3N9O2/c1-13(16-8-17(25(26,27)28)10-18(29)9-16)30-22-20-11-19(15-4-6-36(7-5-15)21(38)12-39-3)24-33-34-35-37(24)23(20)32-14(2)31-22/h8-11,13,15H,4-7,12,29H2,1-3H3,(H,30,31,32)/t13-/m1/s1
InChIKeyFJJYSFPVVIBVOQ-CYBMUJFWSA-N
XLogP3.50
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
CID 175197618
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2,8-dimethyl-6-(1-methylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 164872852
4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
CID 174211152
ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 166066167
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine
CID 170316397
1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
CID 153283595
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 163365574
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
CID 164550500
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine
CID 165178668
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methyl-6-(methylamino)quinazolin-7-yl]-(azetidin-1-yl)methanone
CID 164550409
1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 162516045

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone (CID 176827308) is 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3n3nnnc23)CC1.
What is the InChIKey of 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is FJJYSFPVVIBVOQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H28F3N9O2/c1-13(16-8-17(25(26,27)28)10-18(29)9-16)30-22-20-11-19(15-4-6-36(7-5-15)21(38)12-39-3)24-33-34-35-37(24)23(20)32-14(2)31-22/h8-11,13,15H,4-7,12,29H2,1-3H3,(H,30,31,32)/t13-/m1/s1.
What are the key properties of 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 543.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-methyl-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 176827308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).