[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane

C25H39F3N3O3+ — CID 142977023

IUPAC[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane
SMILESCCC.COC1CCCCC1N[C@@H]1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3O)C2)C1
InChIInChI=1S/C22H31F3N3O3.C3H8/c1-31-20-5-3-2-4-18(20)26-17-7-6-14(11-17)21(29)27-9-8-19-15(12-27)10-16(13-28(19)30)22(23,24)25;1-3-2/h10,13-14,17-18,20,26,30H,2-9,11-12H2,1H3;3H2,1-2H3/q+1;/t14?,17-,18?,20?;/m1./s1
InChIKeyLXSCCAMYASDJLP-ZVPHTYFBSA-N
MW486.60 g/mol
LogP4.25
Rot. Bonds4

About [1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane

[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane (PubChem CID 142977023) has the molecular formula C25H39F3N3O3+ and a molecular weight of 486.60 g/mol. Its IUPAC name is [1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane.

Molecular Properties

Compound Name[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane
PubChem CID142977023
Molecular FormulaC25H39F3N3O3+
Molecular Weight486.60 g/mol
Exact Mass486.29
IUPAC Name[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane
SMILESCCC.COC1CCCCC1N[C@@H]1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3O)C2)C1
InChIInChI=1S/C22H31F3N3O3.C3H8/c1-31-20-5-3-2-4-18(20)26-17-7-6-14(11-17)21(29)27-9-8-19-15(12-27)10-16(13-28(19)30)22(23,24)25;1-3-2/h10,13-14,17-18,20,26,30H,2-9,11-12H2,1H3;3H2,1-2H3/q+1;/t14?,17-,18?,20?;/m1./s1
InChIKeyLXSCCAMYASDJLP-ZVPHTYFBSA-N
XLogP4.25
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.25
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'}

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Related Compounds

[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[(3R,4S)-3-methyloxan-4-yl]amino]cyclopentyl]methanone;propane
CID 142826670
[(1S)-3-[[(4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 143046575
[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;2-methylpropane
CID 143046584
[3-[(3-ethoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 142976977
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142826796
ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate
CID 142826586
cyclobutane;[3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826435
2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826829
ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142827006
acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 143137063
[8-amino-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]methanone
CID 169158453

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane?
The IUPAC name of [1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane (CID 142977023) is [1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane.
What is the SMILES notation for [1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane?
The canonical SMILES for [1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane is CCC.COC1CCCCC1N[C@@H]1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3O)C2)C1.
What is the InChIKey of [1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane?
The InChIKey is LXSCCAMYASDJLP-ZVPHTYFBSA-N. The full InChI is InChI=1S/C22H31F3N3O3.C3H8/c1-31-20-5-3-2-4-18(20)26-17-7-6-14(11-17)21(29)27-9-8-19-15(12-27)10-16(13-28(19)30)22(23,24)25;1-3-2/h10,13-14,17-18,20,26,30H,2-9,11-12H2,1H3;3H2,1-2H3/q+1;/t14?,17-,18?,20?;/m1./s1.
What are the key properties of [1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane?
[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane has a molecular weight of 486.60 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane is sourced from PubChem (CID 142977023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).