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

C29H27F3N4O2 — CID 157110329

IUPAC8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCCn1c(=O)c2c(-c3ccc(O)c(C(F)(F)F)c3)nc3[nH]cc(C)c3c2c2ccc(N3CCCCC3)cc21
InChIInChI=1S/C29H27F3N4O2/c1-3-36-21-14-18(35-11-5-4-6-12-35)8-9-19(21)24-23-16(2)15-33-27(23)34-26(25(24)28(36)38)17-7-10-22(37)20(13-17)29(30,31)32/h7-10,13-15,37H,3-6,11-12H2,1-2H3,(H,33,34)
InChIKeyNQRPLNVAADQPIY-UHFFFAOYSA-N
MW520.56 g/mol
LogP6.74
Rot. Bonds3

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

8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (PubChem CID 157110329) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
PubChem CID157110329
Molecular FormulaC29H27F3N4O2
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Name8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCCn1c(=O)c2c(-c3ccc(O)c(C(F)(F)F)c3)nc3[nH]cc(C)c3c2c2ccc(N3CCCCC3)cc21
InChIInChI=1S/C29H27F3N4O2/c1-3-36-21-14-18(35-11-5-4-6-12-35)8-9-19(21)24-23-16(2)15-33-27(23)34-26(25(24)28(36)38)17-7-10-22(37)20(13-17)29(30,31)32/h7-10,13-15,37H,3-6,11-12H2,1-2H3,(H,33,34)
InChIKeyNQRPLNVAADQPIY-UHFFFAOYSA-N
XLogP6.74
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 118706743
[(2S)-6-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 127024111
[6-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridin-3-yl-3,4-dihydro-2H-quinolin-1-yl]-(2,4-dihydroxyphenyl)methanone
CID 117971055
(2,4-dihydroxyphenyl)-[2-pyridin-3-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 127024421
(2,4-dihydroxyphenyl)-[(2S)-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 127024556
[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 25062636
8-fluoro-6-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-propan-2-yl-1H-quinazoline-2,4-dione
CID 25166693
methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[4-(2,2,2-trifluoroethylamino)piperidine-1-carbonyl]phenyl]carbamate
CID 57731422
2-amino-N,N-dimethyl-5-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 57731456
methyl N-[2-(4,4-difluoropiperidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
CID 57731490
methyl N-[2-(3,3-difluoropiperidine-1-carbonyl)-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
CID 57731499
3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2-pyridin-2-ylethylamino)benzamide
CID 57731500

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-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The IUPAC name of 8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (CID 157110329) is 8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-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-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The canonical SMILES for 8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is CCn1c(=O)c2c(-c3ccc(O)c(C(F)(F)F)c3)nc3[nH]cc(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-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The InChIKey is NQRPLNVAADQPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c1-3-36-21-14-18(35-11-5-4-6-12-35)8-9-19(21)24-23-16(2)15-33-27(23)34-26(25(24)28(36)38)17-7-10-22(37)20(13-17)29(30,31)32/h7-10,13-15,37H,3-6,11-12H2,1-2H3,(H,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-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one has a molecular weight of 520.56 g/mol, XLogP of 6.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is sourced from PubChem (CID 157110329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).