(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

C28H34FN3O4 — CID 10206937

IUPAC(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
SMILESCOc1ccc(C#N)cc1/C=C/C(=O)N[C@H](CCN1CC(Oc2ccc(F)cc2)C1)COC(C)(C)C
InChIInChI=1S/C28H34FN3O4/c1-28(2,3)35-19-23(13-14-32-17-25(18-32)36-24-9-7-22(29)8-10-24)31-27(33)12-6-21-15-20(16-30)5-11-26(21)34-4/h5-12,15,23,25H,13-14,17-19H2,1-4H3,(H,31,33)/b12-6+/t23-/m1/s1
InChIKeyZLMDWQYQNDMBGR-ACMCKPEYSA-N
MW495.60 g/mol
LogP4.17
Rot. Bonds11

About (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

(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 (PubChem CID 10206937) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10206937
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name(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
SMILESCOc1ccc(C#N)cc1/C=C/C(=O)N[C@H](CCN1CC(Oc2ccc(F)cc2)C1)COC(C)(C)C
InChIInChI=1S/C28H34FN3O4/c1-28(2,3)35-19-23(13-14-32-17-25(18-32)36-24-9-7-22(29)8-10-24)31-27(33)12-6-21-15-20(16-30)5-11-26(21)34-4/h5-12,15,23,25H,13-14,17-19H2,1-4H3,(H,31,33)/b12-6+/t23-/m1/s1
InChIKeyZLMDWQYQNDMBGR-ACMCKPEYSA-N
XLogP4.17
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
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-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid
CID 68576634
(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
N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
CID 57355835
(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
CID 10181591
(E)-3-(2,5-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 9050989
4-[3-(4-fluorophenoxy)azetidin-1-yl]butan-1-ol
CID 161259641
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
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide
CID 9160111
tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate
CID 69410725
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C#N)cc1/C=C/C(=O)N[C@H](CCN1CC(Oc2ccc(F)cc2)C1)COC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is ZLMDWQYQNDMBGR-ACMCKPEYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-28(2,3)35-19-23(13-14-32-17-25(18-32)36-24-9-7-22(29)8-10-24)31-27(33)12-6-21-15-20(16-30)5-11-26(21)34-4/h5-12,15,23,25H,13-14,17-19H2,1-4H3,(H,31,33)/b12-6+/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.60 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10206937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).