N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

C28H29F3N4O4 — CID 1167436

About N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 1167436) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
• PubChem CID: 1167436
• Molecular Formula: C28H29F3N4O4
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
• SMILES: COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(C(F)(F)F)c2)cc1OC
• InChI: InChI=1S/C28H29F3N4O4/c1-38-23-12-11-18(15-24(23)39-2)25(26(36)34-20-8-4-3-5-9-20)35(27(37)22-17-32-13-14-33-22)21-10-6-7-19(16-21)28(29,30)31/h6-7,10-17,20,25H,3-5,8-9H2,1-2H3,(H,34,36)/t25-/m1/s1
• InChIKey: BPBNHXLVMOCAES-RUZDIDTESA-N
• XLogP: 5.35
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (CID 1167436) is N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(C(F)(F)F)c2)cc1OC.

What is the InChIKey of N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

The InChIKey is BPBNHXLVMOCAES-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-38-23-12-11-18(15-24(23)39-2)25(26(36)34-20-8-4-3-5-9-20)35(27(37)22-17-32-13-14-33-22)21-10-6-7-19(16-21)28(29,30)31/h6-7,10-17,20,25H,3-5,8-9H2,1-2H3,(H,34,36)/t25-/m1/s1.

What are the key properties of N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?

N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 1167436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).