(3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid

C26H28FN3O5 — CID 68576634

IUPAC(3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid
SMILESCOc1ccc(C#N)cc1C=CC(=O)N[C@H](CC(=O)O)CN1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O5/c1-34-24-8-2-18(16-28)14-19(24)3-9-25(31)29-21(15-26(32)33)17-30-12-10-23(11-13-30)35-22-6-4-20(27)5-7-22/h2-9,14,21,23H,10-13,15,17H2,1H3,(H,29,31)(H,32,33)/t21-/m1/s1
InChIKeyPYQIOTGYARAWGK-OAQYLSRUSA-N
MW481.52 g/mol
LogP3.22
Rot. Bonds10

About (3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid

(3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid (PubChem CID 68576634) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid
PubChem CID68576634
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid
SMILESCOc1ccc(C#N)cc1C=CC(=O)N[C@H](CC(=O)O)CN1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O5/c1-34-24-8-2-18(16-28)14-19(24)3-9-25(31)29-21(15-26(32)33)17-30-12-10-23(11-13-30)35-22-6-4-20(27)5-7-22/h2-9,14,21,23H,10-13,15,17H2,1H3,(H,29,31)(H,32,33)/t21-/m1/s1
InChIKeyPYQIOTGYARAWGK-OAQYLSRUSA-N
XLogP3.22
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide
CID 10301784
(E)-3-(5-cyano-2-methoxyphenyl)-N-[(2R)-4-[3-(4-fluorophenoxy)azetidin-1-yl]-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
CID 10206937
N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
CID 57355835
(E)-3-(3-bromophenyl)-N-[2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-methoxyethyl]prop-2-enamide
CID 10162640
N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]-3-[3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoyl-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]amino]-3-oxoprop-1-enyl]-4-methoxybenzonitrilium
CID 91610600
(E)-3-(2,5-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 9050989
(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide
CID 10138606
benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 68577444
2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 111381841
(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
CID 10181591
methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 10135790
3-(6-cyano-1-ethylindol-2-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]propanoic acid
CID 67593284

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid?
The IUPAC name of (3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid (CID 68576634) is (3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid?
The canonical SMILES for (3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid is COc1ccc(C#N)cc1C=CC(=O)N[C@H](CC(=O)O)CN1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of (3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid?
The InChIKey is PYQIOTGYARAWGK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-34-24-8-2-18(16-28)14-19(24)3-9-25(31)29-21(15-26(32)33)17-30-12-10-23(11-13-30)35-22-6-4-20(27)5-7-22/h2-9,14,21,23H,10-13,15,17H2,1H3,(H,29,31)(H,32,33)/t21-/m1/s1.
What are the key properties of (3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid?
(3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid has a molecular weight of 481.52 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 68576634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).