N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide

C28H29F6IN6OS — CID 142892646

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide (PubChem CID 142892646) has the molecular formula C28H29F6IN6OS and a molecular weight of 738.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide
• PubChem CID: 142892646
• Molecular Formula: C28H29F6IN6OS
• Molecular Weight: 738.54 g/mol
• Exact Mass: 738.11
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide
• SMILES: [H]/N=C(\N)N(I)c1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
• InChI: InChI=1S/C28H29F6IN6OS/c29-27(30,31)20-12-17(13-21(14-20)28(32,33)34)15-38-24(42)22(23-16-43-26(39-23)41(35)25(36)37)8-11-40-9-6-19(7-10-40)18-4-2-1-3-5-18/h1-5,12-14,16,19,22H,6-11,15H2,(H3,36,37)(H,38,42)
• InChIKey: HWXULPQNPZBIIE-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 98.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.54
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide (CID 142892646) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide is [H]/N=C(\N)N(I)c1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

The InChIKey is HWXULPQNPZBIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6IN6OS/c29-27(30,31)20-12-17(13-21(14-20)28(32,33)34)15-38-24(42)22(23-16-43-26(39-23)41(35)25(36)37)8-11-40-9-6-19(7-10-40)18-4-2-1-3-5-18/h1-5,12-14,16,19,22H,6-11,15H2,(H3,36,37)(H,38,42).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide has a molecular weight of 738.54 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-[carbamimidoyl(iodo)amino]-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide is sourced from PubChem (CID 142892646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).