4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide

C23H29ClFN3O5 — CID 131667661

IUPAC4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N+]([O-])(CCCOc2ccc(F)cc2)C[C@@H]1OC
InChIInChI=1S/C23H29ClFN3O5/c1-31-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(30,14-22(20)32-2)9-3-11-33-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+,28?/m1/s1
InChIKeyCUZUZCKCMMWXEA-UKZTXGOGSA-N
MW481.95 g/mol
LogP3.37
Rot. Bonds9

About 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide

4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide (PubChem CID 131667661) has the molecular formula C23H29ClFN3O5 and a molecular weight of 481.95 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide
PubChem CID131667661
Molecular FormulaC23H29ClFN3O5
Molecular Weight481.95 g/mol
Exact Mass481.18
IUPAC Name4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N+]([O-])(CCCOc2ccc(F)cc2)C[C@@H]1OC
InChIInChI=1S/C23H29ClFN3O5/c1-31-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(30,14-22(20)32-2)9-3-11-33-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+,28?/m1/s1
InChIKeyCUZUZCKCMMWXEA-UKZTXGOGSA-N
XLogP3.37
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.95
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;hydrate
CID 6917697
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;but-2-enedioic acid
CID 69130148
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide;(Z)-but-2-enedioic acid
CID 69130146
4-amino-5-chloro-N-[(3R,4S)-3-fluoro-1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-2-methoxybenzamide
CID 66635621
4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide
CID 14372585
4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 15096946
4-acetamido-5-chloro-N-[(3R,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 15096838
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(4-pyridin-3-yloxybutyl)piperidin-4-yl]benzamide
CID 14855018
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]piperidin-4-yl]benzamide
CID 14855051
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide (CID 131667661) is 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N+]([O-])(CCCOc2ccc(F)cc2)C[C@@H]1OC.
What is the InChIKey of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide?
The InChIKey is CUZUZCKCMMWXEA-UKZTXGOGSA-N. The full InChI is InChI=1S/C23H29ClFN3O5/c1-31-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(30,14-22(20)32-2)9-3-11-33-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+,28?/m1/s1.
What are the key properties of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide?
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide has a molecular weight of 481.95 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxy-1-oxidopiperidin-1-ium-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 131667661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).