11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one

C26H22F3N5O2 — CID 159371830

IUPAC11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
SMILESCc1[nH]nc2nc(-c3ccc(O)c(C(F)(F)F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12
InChIInChI=1S/C26H22F3N5O2/c1-13-20-21-16-7-6-15(34-9-3-2-4-10-34)12-18(16)30-25(36)22(21)23(31-24(20)33-32-13)14-5-8-19(35)17(11-14)26(27,28)29/h5-8,11-12,35H,2-4,9-10H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyLJVOQHMPYRGFBD-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.64
Rot. Bonds2

About 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one

11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one (PubChem CID 159371830) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one.

Molecular Properties

Compound Name11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
PubChem CID159371830
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
SMILESCc1[nH]nc2nc(-c3ccc(O)c(C(F)(F)F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12
InChIInChI=1S/C26H22F3N5O2/c1-13-20-21-16-7-6-15(34-9-3-2-4-10-34)12-18(16)30-25(36)22(21)23(31-24(20)33-32-13)14-5-8-19(35)17(11-14)26(27,28)29/h5-8,11-12,35H,2-4,9-10H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyLJVOQHMPYRGFBD-UHFFFAOYSA-N
XLogP5.64
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one with MolForge

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Related Compounds

11-(3-Ethoxy-5-fluorophenyl)-8-ethyl-16-methyl-5-piperazin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
CID 66563469
methyl 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 136045758
5-[4-[(5,7-difluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-6-hydroxy-1,2-dihydroindazol-3-one
CID 136055483
4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 136169074
[6-(4-hydroxyphenyl)-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 136217560
[3-[(E)-2-(3-fluoro-4-methylphenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 136217573
[6-(4-hydroxyphenyl)-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 136217577
[3-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 136217578
[3-[(E)-2-(4-fluoro-2-methylphenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 136217581
[3-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 136217583
[6-(4-hydroxyphenyl)-3-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 136217588
[3-[(E)-2-(3-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 136217591

Frequently Asked Questions

What is the IUPAC name of 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The IUPAC name of 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one (CID 159371830) is 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one.
What is the SMILES notation for 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The canonical SMILES for 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one is Cc1[nH]nc2nc(-c3ccc(O)c(C(F)(F)F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12.
What is the InChIKey of 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
The InChIKey is LJVOQHMPYRGFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-13-20-21-16-7-6-15(34-9-3-2-4-10-34)12-18(16)30-25(36)22(21)23(31-24(20)33-32-13)14-5-8-19(35)17(11-14)26(27,28)29/h5-8,11-12,35H,2-4,9-10H2,1H3,(H,30,36)(H,31,32,33).
What are the key properties of 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one?
11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one has a molecular weight of 493.49 g/mol, XLogP of 5.64, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one is sourced from PubChem (CID 159371830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).