8-ethyl-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

C28H26F3N5O2 — CID 162238302

IUPAC8-ethyl-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
SMILESCCn1c(=O)c2c(-c3ccc(O)c(C(F)(F)F)c3)nc3n[nH]c(C)c3c2c2ccc(N3CCCCC3)cc21
InChIInChI=1S/C28H26F3N5O2/c1-3-36-20-14-17(35-11-5-4-6-12-35)8-9-18(20)23-22-15(2)33-34-26(22)32-25(24(23)27(36)38)16-7-10-21(37)19(13-16)28(29,30)31/h7-10,13-14,37H,3-6,11-12H2,1-2H3,(H,32,33,34)
InChIKeyZWIZXRDDVPGSNW-UHFFFAOYSA-N
MW521.54 g/mol
LogP6.14
Rot. Bonds3

About 8-ethyl-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

8-ethyl-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 162238302) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 8-ethyl-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 Name8-ethyl-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 CID162238302
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name8-ethyl-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
SMILESCCn1c(=O)c2c(-c3ccc(O)c(C(F)(F)F)c3)nc3n[nH]c(C)c3c2c2ccc(N3CCCCC3)cc21
InChIInChI=1S/C28H26F3N5O2/c1-3-36-20-14-17(35-11-5-4-6-12-35)8-9-18(20)23-22-15(2)33-34-26(22)32-25(24(23)27(36)38)16-7-10-21(37)19(13-16)28(29,30)31/h7-10,13-14,37H,3-6,11-12H2,1-2H3,(H,32,33,34)
InChIKeyZWIZXRDDVPGSNW-UHFFFAOYSA-N
XLogP6.14
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
Tert-butyl 4-[8-ethyl-14-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-11-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-5-yl]piperazine-1-carboxylate
CID 70912675
methyl 6-(2-fluoro-4-hydroxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 136045758
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 8-ethyl-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 8-ethyl-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 162238302) is 8-ethyl-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 8-ethyl-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 8-ethyl-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 CCn1c(=O)c2c(-c3ccc(O)c(C(F)(F)F)c3)nc3n[nH]c(C)c3c2c2ccc(N3CCCCC3)cc21.
What is the InChIKey of 8-ethyl-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 ZWIZXRDDVPGSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c1-3-36-20-14-17(35-11-5-4-6-12-35)8-9-18(20)23-22-15(2)33-34-26(22)32-25(24(23)27(36)38)16-7-10-21(37)19(13-16)28(29,30)31/h7-10,13-14,37H,3-6,11-12H2,1-2H3,(H,32,33,34).
What are the key properties of 8-ethyl-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?
8-ethyl-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 521.54 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-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 162238302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).