N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide

C26H26F3N5O2 — CID 177299981

IUPACN-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3c(C(F)(F)F)cc4[nH]ncc4c3c3c2CC(O)CC3)cc1
InChIInChI=1S/C26H26F3N5O2/c1-34(2)10-9-30-25(36)15-5-3-14(4-6-15)23-18-11-16(35)7-8-17(18)22-19-13-31-33-21(19)12-20(24(22)32-23)26(27,28)29/h3-6,12-13,16,35H,7-11H2,1-2H3,(H,30,36)(H,31,33)
InChIKeyJNAUKMFFZGERCE-UHFFFAOYSA-N
MW497.52 g/mol
LogP3.94
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide

N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide (PubChem CID 177299981) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide
PubChem CID177299981
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2nc3c(C(F)(F)F)cc4[nH]ncc4c3c3c2CC(O)CC3)cc1
InChIInChI=1S/C26H26F3N5O2/c1-34(2)10-9-30-25(36)15-5-3-14(4-6-15)23-18-11-16(35)7-8-17(18)22-19-13-31-33-21(19)12-20(24(22)32-23)26(27,28)29/h3-6,12-13,16,35H,7-11H2,1-2H3,(H,30,36)(H,31,33)
InChIKeyJNAUKMFFZGERCE-UHFFFAOYSA-N
XLogP3.94
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-hydroxy-5-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]pyridine-2-carboxamide
CID 177299877
N',N'-dimethyl-N-[1-[5-[5-oxo-11-(trifluoromethyl)-5λ4-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaen-8-yl]-2-pyridinyl]ethenyl]ethane-1,2-diamine
CID 170610488
N-[2-(dimethylamino)ethyl]-5-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)pyridine-2-carboxamide
CID 177299839
2-amino-6-[6-[1-[2-(dimethylamino)ethylamino]ethenyl]-3-pyridinyl]-1-ethanimidoyl-4-(trifluoromethyl)-7,8,9,10-tetrahydrophenanthridin-8-ol;N-methylethanamine
CID 170610565
N-(2-pyrrolidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 171365058
N-(2-piperidin-1-ylethyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 165437318
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide
CID 170610391
N-[2-(dimethylamino)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 110761841
N-(3-morpholin-4-ylpropyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 175963820
N,N,N'-trimethyl-N'-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]ethane-1,2-diamine
CID 155151683
N-[2-(dimethylamino)ethyl]-4-(methylamino)-3-(trifluoromethyl)benzamide
CID 62171664
N-[2-(dimethylamino)ethyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21006820

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide (CID 177299981) is N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide is CN(C)CCNC(=O)c1ccc(-c2nc3c(C(F)(F)F)cc4[nH]ncc4c3c3c2CC(O)CC3)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide?
The InChIKey is JNAUKMFFZGERCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-34(2)10-9-30-25(36)15-5-3-14(4-6-15)23-18-11-16(35)7-8-17(18)22-19-13-31-33-21(19)12-20(24(22)32-23)26(27,28)29/h3-6,12-13,16,35H,7-11H2,1-2H3,(H,30,36)(H,31,33).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide?
N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide has a molecular weight of 497.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide is sourced from PubChem (CID 177299981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).