1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone

C25H26F3N7O — CID 166476173

IUPAC1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nc4nccn4c3cn2)CC1
InChIInChI=1S/C25H26F3N7O/c1-15-18(5-4-6-20(15)25(26,27)28)16(2)31-23-19-13-22(34-11-9-33(10-12-34)17(3)36)30-14-21(19)35-8-7-29-24(35)32-23/h4-8,13-14,16H,9-12H2,1-3H3,(H,29,31,32)/t16-/m1/s1
InChIKeyNRGKXMDDQLMLPW-MRXNPFEDSA-N
MW497.53 g/mol
LogP4.45
Rot. Bonds4

About 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone

1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone (PubChem CID 166476173) has the molecular formula C25H26F3N7O and a molecular weight of 497.53 g/mol. Its IUPAC name is 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone
PubChem CID166476173
Molecular FormulaC25H26F3N7O
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nc4nccn4c3cn2)CC1
InChIInChI=1S/C25H26F3N7O/c1-15-18(5-4-6-20(15)25(26,27)28)16(2)31-23-19-13-22(34-11-9-33(10-12-34)17(3)36)30-14-21(19)35-8-7-29-24(35)32-23/h4-8,13-14,16H,9-12H2,1-3H3,(H,29,31,32)/t16-/m1/s1
InChIKeyNRGKXMDDQLMLPW-MRXNPFEDSA-N
XLogP4.45
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335421
1-[(1S,4S)-5-[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 168874839
(1-methylcyclopropyl)-[4-[5-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,5-a]quinazolin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 166476628
1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335363
1-[4-methyl-4-[7-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyridazine-2-carbonyl]piperidin-1-yl]ethanone
CID 170013265
1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone
CID 167435289
1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
CID 163365500
N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(oxan-4-ylmethyl)-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-amine
CID 166476665
7-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
CID 159340485
4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-one
CID 163257933
N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide
CID 175261760
N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide
CID 170400820

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone (CID 166476173) is 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nc4nccn4c3cn2)CC1.
What is the InChIKey of 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone?
The InChIKey is NRGKXMDDQLMLPW-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-15-18(5-4-6-20(15)25(26,27)28)16(2)31-23-19-13-22(34-11-9-33(10-12-34)17(3)36)30-14-21(19)35-8-7-29-24(35)32-23/h4-8,13-14,16H,9-12H2,1-3H3,(H,29,31,32)/t16-/m1/s1.
What are the key properties of 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone?
1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone has a molecular weight of 497.53 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-2,5,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-11-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166476173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).