ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone

C29H49F3N3O3+ — CID 142826542

IUPACethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone
SMILESCC.CC.COCC1CCCC(C)C1NC1CC[C@](C)(C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3O)C2)C1
InChIInChI=1S/C25H37F3N3O3.2C2H6/c1-16-5-4-6-17(15-34-3)22(16)29-20-7-9-24(2,12-20)23(32)30-10-8-21-18(13-30)11-19(14-31(21)33)25(26,27)28;2*1-2/h11,14,16-17,20,22,29,33H,4-10,12-13,15H2,1-3H3;2*1-2H3/q+1;;/t16?,17?,20?,22?,24-;;/m0../s1
InChIKeyDCURSVPGYJKNFE-RKCLBDEHSA-N
MW544.72 g/mol
LogP5.77
Rot. Bonds5

About ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone

ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone (PubChem CID 142826542) has the molecular formula C29H49F3N3O3+ and a molecular weight of 544.72 g/mol. Its IUPAC name is ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone.

Molecular Properties

Compound Nameethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone
PubChem CID142826542
Molecular FormulaC29H49F3N3O3+
Molecular Weight544.72 g/mol
Exact Mass544.37
IUPAC Nameethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone
SMILESCC.CC.COCC1CCCC(C)C1NC1CC[C@](C)(C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3O)C2)C1
InChIInChI=1S/C25H37F3N3O3.2C2H6/c1-16-5-4-6-17(15-34-3)22(16)29-20-7-9-24(2,12-20)23(32)30-10-8-21-18(13-30)11-19(14-31(21)33)25(26,27)28;2*1-2/h11,14,16-17,20,22,29,33H,4-10,12-13,15H2,1-3H3;2*1-2H3/q+1;;/t16?,17?,20?,22?,24-;;/m0../s1
InChIKeyDCURSVPGYJKNFE-RKCLBDEHSA-N
XLogP5.77
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone 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 ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone?
The IUPAC name of ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone (CID 142826542) is ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone.
What is the SMILES notation for ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone?
The canonical SMILES for ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone is CC.CC.COCC1CCCC(C)C1NC1CC[C@](C)(C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3O)C2)C1.
What is the InChIKey of ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone?
The InChIKey is DCURSVPGYJKNFE-RKCLBDEHSA-N. The full InChI is InChI=1S/C25H37F3N3O3.2C2H6/c1-16-5-4-6-17(15-34-3)22(16)29-20-7-9-24(2,12-20)23(32)30-10-8-21-18(13-30)11-19(14-31(21)33)25(26,27)28;2*1-2/h11,14,16-17,20,22,29,33H,4-10,12-13,15H2,1-3H3;2*1-2H3/q+1;;/t16?,17?,20?,22?,24-;;/m0../s1.
What are the key properties of ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone?
ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone has a molecular weight of 544.72 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[2-(methoxymethyl)-6-methylcyclohexyl]amino]-1-methylcyclopentyl]methanone is sourced from PubChem (CID 142826542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).