3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine

C21H30F3N3O2 — CID 130413445

IUPAC3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine
SMILESCOC1COCCC1NC1CCC(CN2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C21H30F3N3O2/c1-28-20-13-29-7-5-19(20)26-17-3-2-14(8-17)11-27-6-4-18-15(12-27)9-16(10-25-18)21(22,23)24/h9-10,14,17,19-20,26H,2-8,11-13H2,1H3
InChIKeyKHMOFEKVWSXGMN-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.02
Rot. Bonds5

About 3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine

3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine (PubChem CID 130413445) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine.

Molecular Properties

Compound Name3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine
PubChem CID130413445
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine
SMILESCOC1COCCC1NC1CCC(CN2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C21H30F3N3O2/c1-28-20-13-29-7-5-19(20)26-17-3-2-14(8-17)11-27-6-4-18-15(12-27)9-16(10-25-18)21(22,23)24/h9-10,14,17,19-20,26H,2-8,11-13H2,1H3
InChIKeyKHMOFEKVWSXGMN-UHFFFAOYSA-N
XLogP3.02
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(2R,3aS,5R,6aS)-2-hydroxy-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71517574
[(3aS,5S,6aR)-5-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71768689
[(1R,3S)-3-[[(3R,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 118618886
[8-[(3-methoxyoxan-4-yl)amino]-2-azaspiro[4.4]nonan-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 123815540
[5-[(3-methoxyoxan-4-yl)amino]-2-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 86767124
[5-[(3-methoxyoxan-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 123978364
butanedioic acid;[(1R,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 154730960
2-[[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]methoxy]acetonitrile
CID 169158714
(3aR,5R,6aR)-5-[[(3S,4R)-3-methoxyoxan-4-yl]amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 72947809

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine?
The IUPAC name of 3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine (CID 130413445) is 3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine.
What is the SMILES notation for 3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine?
The canonical SMILES for 3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine is COC1COCCC1NC1CCC(CN2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of 3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine?
The InChIKey is KHMOFEKVWSXGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O2/c1-28-20-13-29-7-5-19(20)26-17-3-2-14(8-17)11-27-6-4-18-15(12-27)9-16(10-25-18)21(22,23)24/h9-10,14,17,19-20,26H,2-8,11-13H2,1H3.
What are the key properties of 3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine?
3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine has a molecular weight of 413.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]cyclopentyl]oxan-4-amine is sourced from PubChem (CID 130413445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).