(1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol

C32H38F3N3O — CID 159463248

About (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol

(1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol (PubChem CID 159463248) has the molecular formula C32H38F3N3O and a molecular weight of 537.67 g/mol. Its IUPAC name is (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol
• PubChem CID: 159463248
• Molecular Formula: C32H38F3N3O
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.30
• IUPAC Name: (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol
• SMILES: C[C@@H](O)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)c2)c1
• InChI: InChI=1S/C32H38F3N3O/c1-22(39)24-8-4-9-25(19-24)26-15-16-36-31(20-26)37-30-10-3-2-7-27(30)18-23-6-5-17-38(21-23)29-13-11-28(12-14-29)32(33,34)35/h4,8-9,11-16,19-20,22-23,27,30,39H,2-3,5-7,10,17-18,21H2,1H3,(H,36,37)/t22-,23-,27+,30-/m1/s1
• InChIKey: LUVVKXQBBRQVGF-XZFKUHGJSA-N
• XLogP: 8.10
• TPSA: 48.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol?

The IUPAC name of (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol (CID 159463248) is (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol.

What is the SMILES notation for (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol?

The canonical SMILES for (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol is C[C@@H](O)c1cccc(-c2ccnc(N[C@@H]3CCCC[C@H]3C[C@H]3CCCN(c4ccc(C(F)(F)F)cc4)C3)c2)c1.

What is the InChIKey of (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol?

The InChIKey is LUVVKXQBBRQVGF-XZFKUHGJSA-N. The full InChI is InChI=1S/C32H38F3N3O/c1-22(39)24-8-4-9-25(19-24)26-15-16-36-31(20-26)37-30-10-3-2-7-27(30)18-23-6-5-17-38(21-23)29-13-11-28(12-14-29)32(33,34)35/h4,8-9,11-16,19-20,22-23,27,30,39H,2-3,5-7,10,17-18,21H2,1H3,(H,36,37)/t22-,23-,27+,30-/m1/s1.

What are the key properties of (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol?

(1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol has a molecular weight of 537.67 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol is sourced from PubChem (CID 159463248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).