N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C27H27ClF5N5O5 — CID 156807619

About N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 156807619) has the molecular formula C27H27ClF5N5O5 and a molecular weight of 631.99 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 156807619
• Molecular Formula: C27H27ClF5N5O5
• Molecular Weight: 631.99 g/mol
• Exact Mass: 631.16
• IUPAC Name: N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(CN)CC4)c(Cl)c3)n2C)c(F)c1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26ClF2N5O3.C2HF3O2/c1-32-19(17-5-6-20(36-2)22(28)21(17)27)13-30-23(32)24(34)31-15-3-4-16(18(26)11-15)25(35)33-9-7-14(12-29)8-10-33;3-2(4,5)1(6)7/h3-6,11,13-14H,7-10,12,29H2,1-2H3,(H,31,34);(H,6,7)
• InChIKey: UQQFVWAZKJBLDK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 139.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.99
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 156807619) is N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(CN)CC4)c(Cl)c3)n2C)c(F)c1F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UQQFVWAZKJBLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3.C2HF3O2/c1-32-19(17-5-6-20(36-2)22(28)21(17)27)13-30-23(32)24(34)31-15-3-4-16(18(26)11-15)25(35)33-9-7-14(12-29)8-10-33;3-2(4,5)1(6)7/h3-6,11,13-14H,7-10,12,29H2,1-2H3,(H,31,34);(H,6,7).

What are the key properties of N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 631.99 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(aminomethyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156807619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).