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

C27H23F3N4O2 — CID 159794604

IUPAC11-[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
SMILESCc1c[nH]c2nc(-c3ccc(O)c(C(F)(F)F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12
InChIInChI=1S/C27H23F3N4O2/c1-14-13-31-25-21(14)22-17-7-6-16(34-9-3-2-4-10-34)12-19(17)32-26(36)23(22)24(33-25)15-5-8-20(35)18(11-15)27(28,29)30/h5-8,11-13,35H,2-4,9-10H2,1H3,(H,31,33)(H,32,36)
InChIKeyUZPPPXCGAPGDFI-UHFFFAOYSA-N
MW492.50 g/mol
LogP6.25
Rot. Bonds2

About 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

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 159794604) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 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 Name11-[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 CID159794604
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name11-[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
SMILESCc1c[nH]c2nc(-c3ccc(O)c(C(F)(F)F)c3)c3c(=O)[nH]c4cc(N5CCCCC5)ccc4c3c12
InChIInChI=1S/C27H23F3N4O2/c1-14-13-31-25-21(14)22-17-7-6-16(34-9-3-2-4-10-34)12-19(17)32-26(36)23(22)24(33-25)15-5-8-20(35)18(11-15)27(28,29)30/h5-8,11-13,35H,2-4,9-10H2,1H3,(H,31,33)(H,32,36)
InChIKeyUZPPPXCGAPGDFI-UHFFFAOYSA-N
XLogP6.25
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
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
[2-amino-5-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 57731567

Frequently Asked Questions

What is the IUPAC name of 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 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 159794604) is 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 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 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 Cc1c[nH]c2nc(-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-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The InChIKey is UZPPPXCGAPGDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-14-13-31-25-21(14)22-17-7-6-16(34-9-3-2-4-10-34)12-19(17)32-26(36)23(22)24(33-25)15-5-8-20(35)18(11-15)27(28,29)30/h5-8,11-13,35H,2-4,9-10H2,1H3,(H,31,33)(H,32,36).
What are the key properties of 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?
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 492.50 g/mol, XLogP of 6.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 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-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 159794604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).