1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol

C23H25F3N6O — CID 136980275

IUPAC1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol
SMILESOC(CNCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H25F3N6O/c24-23(25,26)22(33,17-4-2-1-3-5-17)13-27-12-15-6-8-16(9-7-15)19-20-18-10-11-28-21(18)29-14-32(20)31-30-19/h1-5,10-11,14-16,27-28,33H,6-9,12-13H2
InChIKeyPPWMFRBJDTVYQO-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.92
Rot. Bonds6

About 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol

1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol (PubChem CID 136980275) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol
PubChem CID136980275
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol
SMILESOC(CNCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H25F3N6O/c24-23(25,26)22(33,17-4-2-1-3-5-17)13-27-12-15-6-8-16(9-7-15)19-20-18-10-11-28-21(18)29-14-32(20)31-30-19/h1-5,10-11,14-16,27-28,33H,6-9,12-13H2
InChIKeyPPWMFRBJDTVYQO-UHFFFAOYSA-N
XLogP3.92
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol with MolForge

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Related Compounds

[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridin-3-yl]methanol
CID 146597504
4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohexane-1-carboxamide
CID 136491579
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032866
(1S)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032890
(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032892
(1S)-1-(2,6-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032925
(1R)-2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032928
(1S)-2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032929
(1R)-1-(2,4-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032931
(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032934
(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032952
4-(7H-Pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)cyclohexanol
CID 136341299

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol (CID 136980275) is 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol is OC(CNCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol?
The InChIKey is PPWMFRBJDTVYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c24-23(25,26)22(33,17-4-2-1-3-5-17)13-27-12-15-6-8-16(9-7-15)19-20-18-10-11-28-21(18)29-14-32(20)31-30-19/h1-5,10-11,14-16,27-28,33H,6-9,12-13H2.
What are the key properties of 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol?
1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol has a molecular weight of 458.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-2-phenylpropan-2-ol is sourced from PubChem (CID 136980275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).