[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone

C32H38F6N6O — CID 134485204

About [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone

[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone (PubChem CID 134485204) has the molecular formula C32H38F6N6O and a molecular weight of 636.69 g/mol. Its IUPAC name is [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone.

Molecular Properties

• Compound Name: [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone
• PubChem CID: 134485204
• Molecular Formula: C32H38F6N6O
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.30
• IUPAC Name: [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone
• SMILES: CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cn[nH]c3)cn2)C[C@H](CC)N1C(=O)C1CCCCC1
• InChI: InChI=1S/C32H38F6N6O/c1-3-26-13-28(14-27(4-2)44(26)29(45)21-8-6-5-7-9-21)43(30-39-15-22(16-40-30)23-17-41-42-18-23)19-20-10-24(31(33,34)35)12-25(11-20)32(36,37)38/h10-12,15-18,21,26-28H,3-9,13-14,19H2,1-2H3,(H,41,42)/t26-,27+,28?
• InChIKey: HDBNIWXDHNKUTJ-FITHBNAOSA-N
• XLogP: 8.04
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone?

The IUPAC name of [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone (CID 134485204) is [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone.

What is the SMILES notation for [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone?

The canonical SMILES for [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cn[nH]c3)cn2)C[C@H](CC)N1C(=O)C1CCCCC1.

What is the InChIKey of [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone?

The InChIKey is HDBNIWXDHNKUTJ-FITHBNAOSA-N. The full InChI is InChI=1S/C32H38F6N6O/c1-3-26-13-28(14-27(4-2)44(26)29(45)21-8-6-5-7-9-21)43(30-39-15-22(16-40-30)23-17-41-42-18-23)19-20-10-24(31(33,34)35)12-25(11-20)32(36,37)38/h10-12,15-18,21,26-28H,3-9,13-14,19H2,1-2H3,(H,41,42)/t26-,27+,28?.

What are the key properties of [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone?

[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone has a molecular weight of 636.69 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 134485204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).