N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide

C22H21F3N2O2 — CID 162620858

IUPACN-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCCCNC(=O)C(F)(F)F)N1Cc2ccccc2C=Cc2ccccc21
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)21(29)26-14-6-5-11-20(28)27-15-18-9-2-1-7-16(18)12-13-17-8-3-4-10-19(17)27/h1-4,7-10,12-13H,5-6,11,14-15H2,(H,26,29)
InChIKeyUDXXUKMAXACVEA-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.55
Rot. Bonds5

About N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide

N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide (PubChem CID 162620858) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide
PubChem CID162620858
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC NameN-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCCCNC(=O)C(F)(F)F)N1Cc2ccccc2C=Cc2ccccc21
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)21(29)26-14-6-5-11-20(28)27-15-18-9-2-1-7-16(18)12-13-17-8-3-4-10-19(17)27/h1-4,7-10,12-13H,5-6,11,14-15H2,(H,26,29)
InChIKeyUDXXUKMAXACVEA-UHFFFAOYSA-N
XLogP4.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide
CID 171338263
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-(2-methylpropyl)-6-oxohexanamide
CID 170972321
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
CID 135226666
1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 146395638
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid
CID 145199398
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide
CID 142450263
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
CID 174249183

Frequently Asked Questions

What is the IUPAC name of N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide (CID 162620858) is N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide is O=C(CCCCNC(=O)C(F)(F)F)N1Cc2ccccc2C=Cc2ccccc21.
What is the InChIKey of N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide?
The InChIKey is UDXXUKMAXACVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)21(29)26-14-6-5-11-20(28)27-15-18-9-2-1-7-16(18)12-13-17-8-3-4-10-19(17)27/h1-4,7-10,12-13H,5-6,11,14-15H2,(H,26,29).
What are the key properties of N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide?
N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide has a molecular weight of 402.42 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162620858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).