3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid

C36H37F6N3O4 — CID 44536964

IUPAC3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)NC2CCN(CCNC(=O)c4cccc(C(F)(F)F)c4)CC2)CCC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H36F3N3O2.C2HF3O2/c1-23-8-10-25(11-9-23)26-13-12-24-4-2-5-27(21-29(24)20-26)33(42)39-31-14-17-40(18-15-31)19-16-38-32(41)28-6-3-7-30(22-28)34(35,36)37;3-2(4,5)1(6)7/h3,6-13,20-22,31H,2,4-5,14-19H2,1H3,(H,38,41)(H,39,42);(H,6,7)
InChIKeyNSSMASMTJOWVCR-UHFFFAOYSA-N
MW689.70 g/mol
LogP7.04
Rot. Bonds7

About 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid

3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536964) has the molecular formula C36H37F6N3O4 and a molecular weight of 689.70 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44536964
Molecular FormulaC36H37F6N3O4
Molecular Weight689.70 g/mol
Exact Mass689.27
IUPAC Name3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)NC2CCN(CCNC(=O)c4cccc(C(F)(F)F)c4)CC2)CCC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H36F3N3O2.C2HF3O2/c1-23-8-10-25(11-9-23)26-13-12-24-4-2-5-27(21-29(24)20-26)33(42)39-31-14-17-40(18-15-31)19-16-38-32(41)28-6-3-7-30(22-28)34(35,36)37;3-2(4,5)1(6)7/h3,6-13,20-22,31H,2,4-5,14-19H2,1H3,(H,38,41)(H,39,42);(H,6,7)
InChIKeyNSSMASMTJOWVCR-UHFFFAOYSA-N
XLogP7.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.70
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 20933691
N-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 175740538
N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]benzamide
CID 44532782
3-(4-methylphenyl)-N-[3-(2-piperidin-1-ylethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 143836383
N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3998889
N-[2-[(1-propylpiperidin-4-yl)amino]ethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 25010817
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 18571768
N-[1-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 142763739
3-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 17249825
N-[3-(cyclopropylamino)propyl]-3-(trifluoromethyl)benzamide
CID 43596552
N-[4-[amino-(4-methylphenyl)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide
CID 67186006
3-methyl-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 126477808

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid (CID 44536964) is 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)NC2CCN(CCNC(=O)c4cccc(C(F)(F)F)c4)CC2)CCC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NSSMASMTJOWVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O2.C2HF3O2/c1-23-8-10-25(11-9-23)26-13-12-24-4-2-5-27(21-29(24)20-26)33(42)39-31-14-17-40(18-15-31)19-16-38-32(41)28-6-3-7-30(22-28)34(35,36)37;3-2(4,5)1(6)7/h3,6-13,20-22,31H,2,4-5,14-19H2,1H3,(H,38,41)(H,39,42);(H,6,7).
What are the key properties of 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid?
3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 689.70 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]piperidin-4-yl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).