[(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C25H36F3N3O3 — CID 10480439

IUPAC[(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](N(CCO)C2CCOCC2)C1
InChIInChI=1S/C25H36F3N3O3/c1-17(2)24(7-3-21(14-24)31(9-10-32)20-5-11-34-12-6-20)23(33)30-8-4-22-18(16-30)13-19(15-29-22)25(26,27)28/h13,15,17,20-21,32H,3-12,14,16H2,1-2H3/t21-,24+/m1/s1
InChIKeyRJNJHCICMKBCDP-QPPBQGQZSA-N
MW483.58 g/mol
LogP3.65
Rot. Bonds6

About [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 10480439) has the molecular formula C25H36F3N3O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID10480439
Molecular FormulaC25H36F3N3O3
Molecular Weight483.58 g/mol
Exact Mass483.27
IUPAC Name[(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](N(CCO)C2CCOCC2)C1
InChIInChI=1S/C25H36F3N3O3/c1-17(2)24(7-3-21(14-24)31(9-10-32)20-5-11-34-12-6-20)23(33)30-8-4-22-18(16-30)13-19(15-29-22)25(26,27)28/h13,15,17,20-21,32H,3-12,14,16H2,1-2H3/t21-,24+/m1/s1
InChIKeyRJNJHCICMKBCDP-QPPBQGQZSA-N
XLogP3.65
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 10480439) is [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CC[C@@H](N(CCO)C2CCOCC2)C1.
What is the InChIKey of [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is RJNJHCICMKBCDP-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H36F3N3O3/c1-17(2)24(7-3-21(14-24)31(9-10-32)20-5-11-34-12-6-20)23(33)30-8-4-22-18(16-30)13-19(15-29-22)25(26,27)28/h13,15,17,20-21,32H,3-12,14,16H2,1-2H3/t21-,24+/m1/s1.
What are the key properties of [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 483.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[2-hydroxyethyl(oxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 10480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).