N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

C26H29Cl2N7O3 — CID 70802507

About N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide (PubChem CID 70802507) has the molecular formula C26H29Cl2N7O3 and a molecular weight of 558.47 g/mol. Its IUPAC name is N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
• PubChem CID: 70802507
• Molecular Formula: C26H29Cl2N7O3
• Molecular Weight: 558.47 g/mol
• Exact Mass: 557.17
• IUPAC Name: N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
• SMILES: COc1cc(N2CCN(C(=O)NCC3(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)CC2)ccc1-n1cnc(C)n1
• InChI: InChI=1S/C26H29Cl2N7O3/c1-17-30-16-35(32-17)22-6-4-19(14-23(22)38-2)33-9-11-34(12-10-33)25(37)29-15-26(7-8-26)24(36)31-18-3-5-20(27)21(28)13-18/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,29,37)(H,31,36)
• InChIKey: CMRVXJSMUVFTOG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 104.62 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	558.47
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?

The IUPAC name of N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide (CID 70802507) is N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide is COc1cc(N2CCN(C(=O)NCC3(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)CC2)ccc1-n1cnc(C)n1.

What is the InChIKey of N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?

The InChIKey is CMRVXJSMUVFTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N7O3/c1-17-30-16-35(32-17)22-6-4-19(14-23(22)38-2)33-9-11-34(12-10-33)25(37)29-15-26(7-8-26)24(36)31-18-3-5-20(27)21(28)13-18/h3-6,13-14,16H,7-12,15H2,1-2H3,(H,29,37)(H,31,36).

What are the key properties of N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide?

N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 558.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(3,4-dichlorophenyl)carbamoyl]cyclopropyl]methyl]-4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 70802507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).