1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone

C19H24F3N5O3 — CID 167319539

IUPAC1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2cc3n(n2)C[C@H](C)n2c-3cnc2[C@@](C)(O)C(F)(F)F)CC1
InChIInChI=1S/C19H24F3N5O3/c1-11-10-26-14(15-9-23-17(27(11)15)18(3,29)19(20,21)22)8-16(24-26)30-13-4-6-25(7-5-13)12(2)28/h8-9,11,13,29H,4-7,10H2,1-3H3/t11-,18+/m0/s1
InChIKeyJIGHIGCLLMKVLM-BBATYDOGSA-N
MW427.43 g/mol
LogP2.48
Rot. Bonds3

About 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone

1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone (PubChem CID 167319539) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone
PubChem CID167319539
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Name1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2cc3n(n2)C[C@H](C)n2c-3cnc2[C@@](C)(O)C(F)(F)F)CC1
InChIInChI=1S/C19H24F3N5O3/c1-11-10-26-14(15-9-23-17(27(11)15)18(3,29)19(20,21)22)8-16(24-26)30-13-4-6-25(7-5-13)12(2)28/h8-9,11,13,29H,4-7,10H2,1-3H3/t11-,18+/m0/s1
InChIKeyJIGHIGCLLMKVLM-BBATYDOGSA-N
XLogP2.48
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]piperidin-1-yl]ethanone
CID 167319536
(4-fluorophenyl)-[3-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]azetidin-1-yl]methanone
CID 167319551
(2R)-2-[(7S)-11-[(1,1-dioxothian-4-yl)methoxy]-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167319542
1-[2-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]ethyl]cyclopropane-1-carbonitrile
CID 167319523
4-[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]-2-oxabicyclo[2.2.2]octane-1-carboxamide
CID 167497537
(2R)-2-[(7S)-11-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methyl-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-1,1,1-trifluoropropan-2-ol
CID 167497448
(4-cyclopropylphenyl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 147813920
5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbaldehyde;hydrochloride
CID 155173395
(2S)-1,1,1-trifluoro-2-[(7S)-7-methyl-11-(oxan-4-yloxy)-3-oxa-4,9,10-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,10-tetraen-5-yl]propan-2-ol
CID 176720288
(4-chloro-3-cyclopropyl-1-methylpyrazol-5-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 153311210
[4-(4-fluorophenyl)-2-pyridinyl]-[(5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 155196869
(2R)-2-[(8S)-5-(4,4-difluorocyclohexyl)-8-methyl-3,6,9,11-tetraza-5-azoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-10-yl]-1,1,1-trifluoropropan-2-ol
CID 167319576

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone (CID 167319539) is 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone is CC(=O)N1CCC(Oc2cc3n(n2)C[C@H](C)n2c-3cnc2[C@@](C)(O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone?
The InChIKey is JIGHIGCLLMKVLM-BBATYDOGSA-N. The full InChI is InChI=1S/C19H24F3N5O3/c1-11-10-26-14(15-9-23-17(27(11)15)18(3,29)19(20,21)22)8-16(24-26)30-13-4-6-25(7-5-13)12(2)28/h8-9,11,13,29H,4-7,10H2,1-3H3/t11-,18+/m0/s1.
What are the key properties of 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone?
1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone has a molecular weight of 427.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(7S)-7-methyl-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-11-yl]oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 167319539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).