[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid

C24H29ClF2N4O5 — CID 68586353

About [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid

[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid (PubChem CID 68586353) has the molecular formula C24H29ClF2N4O5 and a molecular weight of 526.97 g/mol. Its IUPAC name is [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid
• PubChem CID: 68586353
• Molecular Formula: C24H29ClF2N4O5
• Molecular Weight: 526.97 g/mol
• Exact Mass: 526.18
• IUPAC Name: [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid
• SMILES: COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC(NC(=O)O)c2ccc(OC(F)F)cc2)CC1
• InChI: InChI=1S/C24H29ClF2N4O5/c1-35-21-11-19(28)18(25)10-17(21)22(32)29-12-14-6-8-31(9-7-14)13-20(30-24(33)34)15-2-4-16(5-3-15)36-23(26)27/h2-5,10-11,14,20,23,30H,6-9,12-13,28H2,1H3,(H,29,32)(H,33,34)
• InChIKey: KVXACWVSYCVULB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.97
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid?

The IUPAC name of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid (CID 68586353) is [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid.

What is the SMILES notation for [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid?

The canonical SMILES for [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CC(NC(=O)O)c2ccc(OC(F)F)cc2)CC1.

What is the InChIKey of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid?

The InChIKey is KVXACWVSYCVULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N4O5/c1-35-21-11-19(28)18(25)10-17(21)22(32)29-12-14-6-8-31(9-7-14)13-20(30-24(33)34)15-2-4-16(5-3-15)36-23(26)27/h2-5,10-11,14,20,23,30H,6-9,12-13,28H2,1H3,(H,29,32)(H,33,34).

What are the key properties of [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid?

[2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid has a molecular weight of 526.97 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 68586353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).