(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide

C25H34F3N7O — CID 162370387

About (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide

(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide (PubChem CID 162370387) has the molecular formula C25H34F3N7O and a molecular weight of 505.59 g/mol. Its IUPAC name is (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 162370387
• Molecular Formula: C25H34F3N7O
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.28
• IUPAC Name: (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
• SMILES: C[C@H]1CN(c2ncc(C(F)(F)F)c(N)n2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C25H34F3N7O/c1-18-16-34(23-31-15-21(22(29)32-23)25(26,27)28)13-14-35(18)24(36)30-10-7-19-8-11-33(12-9-19)17-20-5-3-2-4-6-20/h2-6,15,18-19H,7-14,16-17H2,1H3,(H,30,36)(H2,29,31,32)/t18-/m0/s1
• InChIKey: UEUYDRJDYJUBTN-SFHVURJKSA-N
• XLogP: 3.60
• TPSA: 90.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide (CID 162370387) is (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide is C[C@H]1CN(c2ncc(C(F)(F)F)c(N)n2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide?

The InChIKey is UEUYDRJDYJUBTN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H34F3N7O/c1-18-16-34(23-31-15-21(22(29)32-23)25(26,27)28)13-14-35(18)24(36)30-10-7-19-8-11-33(12-9-19)17-20-5-3-2-4-6-20/h2-6,15,18-19H,7-14,16-17H2,1H3,(H,30,36)(H2,29,31,32)/t18-/m0/s1.

What are the key properties of (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide?

(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162370387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).