[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone

C28H23F6N5O2 — CID 89223418

IUPAC[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)CCc1c-2nc2c(C(=O)N3CCN(Cc4cc(F)cc(F)c4F)CC3)cnn2c1C(F)(F)F
InChIInChI=1S/C28H23F6N5O2/c1-41-18-3-5-19-15(11-18)2-4-20-24(19)36-26-21(13-35-39(26)25(20)28(32,33)34)27(40)38-8-6-37(7-9-38)14-16-10-17(29)12-22(30)23(16)31/h3,5,10-13H,2,4,6-9,14H2,1H3
InChIKeyZFKHXBQEKQIBHL-UHFFFAOYSA-N
MW575.51 g/mol
LogP4.90
Rot. Bonds4

About [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone

[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 89223418) has the molecular formula C28H23F6N5O2 and a molecular weight of 575.51 g/mol. Its IUPAC name is [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID89223418
Molecular FormulaC28H23F6N5O2
Molecular Weight575.51 g/mol
Exact Mass575.18
IUPAC Name[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc2c(c1)CCc1c-2nc2c(C(=O)N3CCN(Cc4cc(F)cc(F)c4F)CC3)cnn2c1C(F)(F)F
InChIInChI=1S/C28H23F6N5O2/c1-41-18-3-5-19-15(11-18)2-4-20-24(19)36-26-21(13-35-39(26)25(20)28(32,33)34)27(40)38-8-6-37(7-9-38)14-16-10-17(29)12-22(30)23(16)31/h3,5,10-13H,2,4,6-9,14H2,1H3
InChIKeyZFKHXBQEKQIBHL-UHFFFAOYSA-N
XLogP4.90
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[(2R)-4-[(2,3-difluorophenyl)methyl]-2-methylpiperazin-1-yl]-[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]methanone
CID 71048448
[5-(4-fluorophenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
CID 25105945
[4-[(1S)-1-(3,5-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 71052163
[5-[4-(hydroxymethyl)phenyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone
CID 71048462
[4-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 71052036
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
[4-[(1R)-2-hydroxy-1-phenylethyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 71052026
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19572552
3-[(1S)-2-hydroxy-1-[4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]ethyl]benzamide
CID 71052035
[4-(4-fluorophenyl)piperazin-1-yl]-(7-methoxy-4,5-dihydro-2H-benzo[g]indazol-3-yl)methanone
CID 20954094
[1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 26348088
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37278947

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone (CID 89223418) is [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone is COc1ccc2c(c1)CCc1c-2nc2c(C(=O)N3CCN(Cc4cc(F)cc(F)c4F)CC3)cnn2c1C(F)(F)F.
What is the InChIKey of [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is ZFKHXBQEKQIBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5O2/c1-41-18-3-5-19-15(11-18)2-4-20-24(19)36-26-21(13-35-39(26)25(20)28(32,33)34)27(40)38-8-6-37(7-9-38)14-16-10-17(29)12-22(30)23(16)31/h3,5,10-13H,2,4,6-9,14H2,1H3.
What are the key properties of [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone?
[5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 575.51 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-15-yl]-[4-[(2,3,5-trifluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 89223418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).