N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide

C19H28F2N2O2 — CID 123200089

IUPACN-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(NCCC(=O)N1CCCC2CCCC=C21)C1CCC(F)(F)CC1
InChIInChI=1S/C19H28F2N2O2/c20-19(21)10-7-15(8-11-19)18(25)22-12-9-17(24)23-13-3-5-14-4-1-2-6-16(14)23/h6,14-15H,1-5,7-13H2,(H,22,25)
InChIKeyMEDDZXNCXIAONR-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.62
Rot. Bonds4

About N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide

N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 123200089) has the molecular formula C19H28F2N2O2 and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID123200089
Molecular FormulaC19H28F2N2O2
Molecular Weight354.44 g/mol
Exact Mass354.21
IUPAC NameN-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(NCCC(=O)N1CCCC2CCCC=C21)C1CCC(F)(F)CC1
InChIInChI=1S/C19H28F2N2O2/c20-19(21)10-7-15(8-11-19)18(25)22-12-9-17(24)23-13-3-5-14-4-1-2-6-16(14)23/h6,14-15H,1-5,7-13H2,(H,22,25)
InChIKeyMEDDZXNCXIAONR-UHFFFAOYSA-N
XLogP3.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide (CID 123200089) is N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide is O=C(NCCC(=O)N1CCCC2CCCC=C21)C1CCC(F)(F)CC1.
What is the InChIKey of N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is MEDDZXNCXIAONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N2O2/c20-19(21)10-7-15(8-11-19)18(25)22-12-9-17(24)23-13-3-5-14-4-1-2-6-16(14)23/h6,14-15H,1-5,7-13H2,(H,22,25).
What are the key properties of N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 123200089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).