[(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

C28H39F3N2O3 — CID 90968671

About [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone

[(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 90968671) has the molecular formula C28H39F3N2O3 and a molecular weight of 508.63 g/mol. Its IUPAC name is [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
• PubChem CID: 90968671
• Molecular Formula: C28H39F3N2O3
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.29
• IUPAC Name: [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
• SMILES: CCOC1COCCC1N[C@@H]1CCC(C(=O)N2CC=C(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1
• InChI: InChI=1S/C28H39F3N2O3/c1-4-36-25-18-35-15-11-24(25)32-23-8-12-27(17-23,19(2)3)26(34)33-13-9-20(10-14-33)21-6-5-7-22(16-21)28(29,30)31/h5-7,9,16,19,23-25,32H,4,8,10-15,17-18H2,1-3H3/t23-,24?,25?,27?/m1/s1
• InChIKey: YLEAEXVPJZUXPU-XOHDZTSNSA-N
• XLogP: 5.30
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?

The IUPAC name of [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 90968671) is [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

What is the SMILES notation for [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?

The canonical SMILES for [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is CCOC1COCCC1N[C@@H]1CCC(C(=O)N2CC=C(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1.

What is the InChIKey of [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?

The InChIKey is YLEAEXVPJZUXPU-XOHDZTSNSA-N. The full InChI is InChI=1S/C28H39F3N2O3/c1-4-36-25-18-35-15-11-24(25)32-23-8-12-27(17-23,19(2)3)26(34)33-13-9-20(10-14-33)21-6-5-7-22(16-21)28(29,30)31/h5-7,9,16,19,23-25,32H,4,8,10-15,17-18H2,1-3H3/t23-,24?,25?,27?/m1/s1.

What are the key properties of [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone?

[(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 508.63 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(3-ethoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 90968671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).