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

C27H38F3N3O2 — CID 91240996

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

[(3R)-3-[[(3S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 91240996) has the molecular formula C27H38F3N3O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is [(3R)-3-[[(3S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[(3S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
• PubChem CID: 91240996
• Molecular Formula: C27H38F3N3O2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.29
• IUPAC Name: [(3R)-3-[[(3S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
• SMILES: CC[C@@H]1COCCC1N[C@@H]1CCC(C(=O)N2CC=C(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1
• InChI: InChI=1S/C27H38F3N3O2/c1-4-19-17-35-14-9-23(19)32-22-5-10-26(16-22,18(2)3)25(34)33-12-7-20(8-13-33)24-15-21(6-11-31-24)27(28,29)30/h6-7,11,15,18-19,22-23,32H,4-5,8-10,12-14,16-17H2,1-3H3/t19-,22-,23?,26?/m1/s1
• InChIKey: IGBWKYVDEPWRDJ-GJLSRXEOSA-N
• XLogP: 5.32
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(3R)-3-[[(3S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 91240996) is [(3R)-3-[[(3S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone.

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

The canonical SMILES for [(3R)-3-[[(3S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is CC[C@@H]1COCCC1N[C@@H]1CCC(C(=O)N2CC=C(c3cc(C(F)(F)F)ccn3)CC2)(C(C)C)C1.

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

The InChIKey is IGBWKYVDEPWRDJ-GJLSRXEOSA-N. The full InChI is InChI=1S/C27H38F3N3O2/c1-4-19-17-35-14-9-23(19)32-22-5-10-26(16-22,18(2)3)25(34)33-12-7-20(8-13-33)24-15-21(6-11-31-24)27(28,29)30/h6-7,11,15,18-19,22-23,32H,4-5,8-10,12-14,16-17H2,1-3H3/t19-,22-,23?,26?/m1/s1.

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

[(3R)-3-[[(3S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 493.61 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[(3S)-3-ethyloxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 91240996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).