(2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide

C52H62F6N12O2 — CID 158932396

About (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide

(2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (PubChem CID 158932396) has the molecular formula C52H62F6N12O2 and a molecular weight of 1001.14 g/mol. Its IUPAC name is (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
• PubChem CID: 158932396
• Molecular Formula: C52H62F6N12O2
• Molecular Weight: 1001.14 g/mol
• Exact Mass: 1000.50
• IUPAC Name: (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
• SMILES: C[C@@H](C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCN(C)CC3)c2)ncc1C(F)(F)F.C[C@H](C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCN(C)CC3)c2)ncc1C(F)(F)F
• InChI: InChI=1S/2C26H31F3N6O/c2*1-17(25(30)36)21-6-4-3-5-19(21)7-8-23-22(26(27,28)29)15-31-24(33-23)13-18-14-32-35(16-18)20-9-11-34(2)12-10-20/h2*3-6,14-17,20H,7-13H2,1-2H3,(H2,30,36)/t2*17-/m10/s1
• InChIKey: JJFOMGFMJUAWOP-QAOGLABXSA-N
• XLogP: 7.85
• TPSA: 179.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.14
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?

The IUPAC name of (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (CID 158932396) is (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.

What is the SMILES notation for (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?

The canonical SMILES for (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is C[C@@H](C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCN(C)CC3)c2)ncc1C(F)(F)F.C[C@H](C(N)=O)c1ccccc1CCc1nc(Cc2cnn(C3CCN(C)CC3)c2)ncc1C(F)(F)F.

What is the InChIKey of (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?

The InChIKey is JJFOMGFMJUAWOP-QAOGLABXSA-N. The full InChI is InChI=1S/2C26H31F3N6O/c2*1-17(25(30)36)21-6-4-3-5-19(21)7-8-23-22(26(27,28)29)15-31-24(33-23)13-18-14-32-35(16-18)20-9-11-34(2)12-10-20/h2*3-6,14-17,20H,7-13H2,1-2H3,(H2,30,36)/t2*17-/m10/s1.

What are the key properties of (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?

(2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide has a molecular weight of 1001.14 g/mol, XLogP of 7.85, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide;(2S)-2-[2-[2-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is sourced from PubChem (CID 158932396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).