N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide

C20H17F3N2O2 — CID 171338263

IUPACN-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCNC(=O)C(F)(F)F)N1Cc2ccccc2C=Cc2ccccc21
InChIInChI=1S/C20H17F3N2O2/c21-20(22,23)19(27)24-12-11-18(26)25-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)25/h1-10H,11-13H2,(H,24,27)
InChIKeyOKQPPXOCJGTTNP-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.77
Rot. Bonds3

About N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide

N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide (PubChem CID 171338263) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide
PubChem CID171338263
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC NameN-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCNC(=O)C(F)(F)F)N1Cc2ccccc2C=Cc2ccccc21
InChIInChI=1S/C20H17F3N2O2/c21-20(22,23)19(27)24-12-11-18(26)25-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)25/h1-10H,11-13H2,(H,24,27)
InChIKeyOKQPPXOCJGTTNP-UHFFFAOYSA-N
XLogP3.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(6H-benzo[c][1]benzazocin-5-yl)-5-oxopentyl]-2,2,2-trifluoroacetamide
CID 162620858
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 146395638
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
iodo 5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoate
CID 135226666
6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-(2-methylpropyl)-6-oxohexanamide
CID 170972321
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-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
3-[[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]methoxy]butanoic acid
CID 155305892
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-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide (CID 171338263) is N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide is O=C(CCNC(=O)C(F)(F)F)N1Cc2ccccc2C=Cc2ccccc21.
What is the InChIKey of N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide?
The InChIKey is OKQPPXOCJGTTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c21-20(22,23)19(27)24-12-11-18(26)25-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)25/h1-10H,11-13H2,(H,24,27).
What are the key properties of N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide?
N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide has a molecular weight of 374.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 171338263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).