N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide

C47H57F4N7O6S — CID 170006932

About N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide

N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide (PubChem CID 170006932) has the molecular formula C47H57F4N7O6S and a molecular weight of 924.07 g/mol. Its IUPAC name is N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide
• PubChem CID: 170006932
• Molecular Formula: C47H57F4N7O6S
• Molecular Weight: 924.07 g/mol
• Exact Mass: 923.40
• IUPAC Name: N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide
• SMILES: COc1cccc(CN(C)/N=C\c2c(C=O)n(C)c3nc(COCCN4CCC(C(=O)NCCCCc5ccc(OCc6ccc(F)c(C(F)(F)F)c6)c(CNCCO)c5)CC4)sc23)c1
• InChI: InChI=1S/C47H57F4N7O6S/c1-56(28-33-8-6-9-37(24-33)62-3)54-27-38-41(29-60)57(2)45-44(38)65-43(55-45)31-63-22-20-58-18-14-35(15-19-58)46(61)53-16-5-4-7-32-11-13-42(36(23-32)26-52-17-21-59)64-30-34-10-12-40(48)39(25-34)47(49,50)51/h6,8-13,23-25,27,29,35,52,59H,4-5,7,14-22,26,28,30-31H2,1-3H3,(H,53,61)/b54-27-
• InChIKey: NDDHDTYFXFMICJ-GMCCTJGASA-N
• XLogP: 7.11
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.07
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide?

The IUPAC name of N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide (CID 170006932) is N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide?

The canonical SMILES for N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide is COc1cccc(CN(C)/N=C\c2c(C=O)n(C)c3nc(COCCN4CCC(C(=O)NCCCCc5ccc(OCc6ccc(F)c(C(F)(F)F)c6)c(CNCCO)c5)CC4)sc23)c1.

What is the InChIKey of N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide?

The InChIKey is NDDHDTYFXFMICJ-GMCCTJGASA-N. The full InChI is InChI=1S/C47H57F4N7O6S/c1-56(28-33-8-6-9-37(24-33)62-3)54-27-38-41(29-60)57(2)45-44(38)65-43(55-45)31-63-22-20-58-18-14-35(15-19-58)46(61)53-16-5-4-7-32-11-13-42(36(23-32)26-52-17-21-59)64-30-34-10-12-40(48)39(25-34)47(49,50)51/h6,8-13,23-25,27,29,35,52,59H,4-5,7,14-22,26,28,30-31H2,1-3H3,(H,53,61)/b54-27-.

What are the key properties of N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide?

N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 924.07 g/mol, XLogP of 7.11, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenyl]butyl]-1-[2-[[5-formyl-6-[(Z)-[(3-methoxyphenyl)methyl-methylhydrazinylidene]methyl]-4-methylpyrrolo[2,3-d][1,3]thiazol-2-yl]methoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 170006932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).