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

C23H30ClFN4O4 — CID 15096946

IUPAC4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2N)C[C@H]1OC
InChIInChI=1S/C23H30ClFN4O4/c1-31-21-12-17(26)16(24)11-15(21)23(30)28-19-6-8-29(13-22(19)32-2)7-3-9-33-20-5-4-14(25)10-18(20)27/h4-5,10-12,19,22H,3,6-9,13,26-27H2,1-2H3,(H,28,30)/t19-,22+/m0/s1
InChIKeyLWFFUVKJGSXFAE-SIKLNZKXSA-N
MW480.97 g/mol
LogP2.94
Rot. Bonds9

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

4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide (PubChem CID 15096946) has the molecular formula C23H30ClFN4O4 and a molecular weight of 480.97 g/mol. Its IUPAC name is 4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
PubChem CID15096946
Molecular FormulaC23H30ClFN4O4
Molecular Weight480.97 g/mol
Exact Mass480.19
IUPAC Name4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2N)C[C@H]1OC
InChIInChI=1S/C23H30ClFN4O4/c1-31-21-12-17(26)16(24)11-15(21)23(30)28-19-6-8-29(13-22(19)32-2)7-3-9-33-20-5-4-14(25)10-18(20)27/h4-5,10-12,19,22H,3,6-9,13,26-27H2,1-2H3,(H,28,30)/t19-,22+/m0/s1
InChIKeyLWFFUVKJGSXFAE-SIKLNZKXSA-N
XLogP2.94
TPSA112.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-(2-methylsulfanylethoxy)benzamide
CID 14372585
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
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-2-methoxy-N-[3-methoxy-1-(4-pyridin-3-yloxybutyl)piperidin-4-yl]benzamide
CID 14855018
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-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide (CID 15096946) is 4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCOc2ccc(F)cc2N)C[C@H]1OC.
What is the InChIKey of 4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide?
The InChIKey is LWFFUVKJGSXFAE-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H30ClFN4O4/c1-31-21-12-17(26)16(24)11-15(21)23(30)28-19-6-8-29(13-22(19)32-2)7-3-9-33-20-5-4-14(25)10-18(20)27/h4-5,10-12,19,22H,3,6-9,13,26-27H2,1-2H3,(H,28,30)/t19-,22+/m0/s1.
What are the key properties of 4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide?
4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide has a molecular weight of 480.97 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R,4S)-1-[3-(2-amino-4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 15096946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).