3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide

C25H32Cl2F3N7O — CID 11997994

About 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide (PubChem CID 11997994) has the molecular formula C25H32Cl2F3N7O and a molecular weight of 574.48 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
• PubChem CID: 11997994
• Molecular Formula: C25H32Cl2F3N7O
• Molecular Weight: 574.48 g/mol
• Exact Mass: 573.20
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCC(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C25H32Cl2F3N7O/c1-2-18-14-36(23-21(27)33-20(22(31)34-23)24(38)32-15-25(28,29)30)11-12-37(18)19-7-9-35(10-8-19)13-16-3-5-17(26)6-4-16/h3-6,18-19H,2,7-15H2,1H3,(H2,31,34)(H,32,38)/t18-/m0/s1
• InChIKey: DYIXAZRMYDXDKM-SFHVURJKSA-N
• XLogP: 4.22
• TPSA: 90.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide (CID 11997994) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCC(F)(F)F)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?

The InChIKey is DYIXAZRMYDXDKM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32Cl2F3N7O/c1-2-18-14-36(23-21(27)33-20(22(31)34-23)24(38)32-15-25(28,29)30)11-12-37(18)19-7-9-35(10-8-19)13-16-3-5-17(26)6-4-16/h3-6,18-19H,2,7-15H2,1H3,(H2,31,34)(H,32,38)/t18-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide has a molecular weight of 574.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 11997994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).