trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine

C25H38F3N3O — CID 126748629

IUPACtrans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine
SMILESC=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]1(C)CC[C@@H](NC(CCC)C(CC)OC)C1
InChIInChI=1S/C25H38F3N3O/c1-6-8-22(23(7-2)32-5)30-20-9-11-24(4,14-20)17(3)31-12-10-21-18(16-31)13-19(15-29-21)25(26,27)28/h13,15,20,22-23,30H,3,6-12,14,16H2,1-2,4-5H3/t20-,22?,23?,24+/m1/s1
InChIKeyUYZHRFZKZMIJIQ-MDNMOBSYSA-N
MW453.59 g/mol
LogP5.71
Rot. Bonds9

About trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine

trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine (PubChem CID 126748629) has the molecular formula C25H38F3N3O and a molecular weight of 453.59 g/mol. Its IUPAC name is trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine.

Molecular Properties

Compound Nametrans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine
PubChem CID126748629
Molecular FormulaC25H38F3N3O
Molecular Weight453.59 g/mol
Exact Mass453.30
IUPAC Nametrans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine
SMILESC=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]1(C)CC[C@@H](NC(CCC)C(CC)OC)C1
InChIInChI=1S/C25H38F3N3O/c1-6-8-22(23(7-2)32-5)30-20-9-11-24(4,14-20)17(3)31-12-10-21-18(16-31)13-19(15-29-21)25(26,27)28/h13,15,20,22-23,30H,3,6-12,14,16H2,1-2,4-5H3/t20-,22?,23?,24+/m1/s1
InChIKeyUYZHRFZKZMIJIQ-MDNMOBSYSA-N
XLogP5.71
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine?
The IUPAC name of trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine (CID 126748629) is trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine.
What is the SMILES notation for trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine?
The canonical SMILES for trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine is C=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]1(C)CC[C@@H](NC(CCC)C(CC)OC)C1.
What is the InChIKey of trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine?
The InChIKey is UYZHRFZKZMIJIQ-MDNMOBSYSA-N. The full InChI is InChI=1S/C25H38F3N3O/c1-6-8-22(23(7-2)32-5)30-20-9-11-24(4,14-20)17(3)31-12-10-21-18(16-31)13-19(15-29-21)25(26,27)28/h13,15,20,22-23,30H,3,6-12,14,16H2,1-2,4-5H3/t20-,22?,23?,24+/m1/s1.
What are the key properties of trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine?
trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine has a molecular weight of 453.59 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-N-(3-methoxyheptan-4-yl)-3-methyl-3-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]cyclopentan-1-amine is sourced from PubChem (CID 126748629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).