(3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide

C28H33FN4O5 — CID 10301784

IUPAC(3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide
SMILESCOc1ccc(C#N)cc1/C=C/C(=O)N[C@H](CC(=O)NCCO)CN1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C28H33FN4O5/c1-37-26-8-2-20(18-30)16-21(26)3-9-27(35)32-23(17-28(36)31-12-15-34)19-33-13-10-25(11-14-33)38-24-6-4-22(29)5-7-24/h2-9,16,23,25,34H,10-15,17,19H2,1H3,(H,31,36)(H,32,35)/b9-3+/t23-/m1/s1
InChIKeyQCUFVENNQKFKAR-WRXCPWQDSA-N
MW524.59 g/mol
LogP2.25
Rot. Bonds12

About (3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide

(3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide (PubChem CID 10301784) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is (3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide.

Molecular Properties

Compound Name(3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide
PubChem CID10301784
Molecular FormulaC28H33FN4O5
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name(3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide
SMILESCOc1ccc(C#N)cc1/C=C/C(=O)N[C@H](CC(=O)NCCO)CN1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C28H33FN4O5/c1-37-26-8-2-20(18-30)16-21(26)3-9-27(35)32-23(17-28(36)31-12-15-34)19-33-13-10-25(11-14-33)38-24-6-4-22(29)5-7-24/h2-9,16,23,25,34H,10-15,17,19H2,1H3,(H,31,36)(H,32,35)/b9-3+/t23-/m1/s1
InChIKeyQCUFVENNQKFKAR-WRXCPWQDSA-N
XLogP2.25
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide with MolForge

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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
(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
(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
CID 10181591
benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 68577444
(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
methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 10135790
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-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
2-[4-(4-fluorophenoxy)piperidin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 111381841

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide?
The IUPAC name of (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) is (3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide.
What is the SMILES notation for (3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide?
The canonical SMILES for (3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide is COc1ccc(C#N)cc1/C=C/C(=O)N[C@H](CC(=O)NCCO)CN1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of (3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide?
The InChIKey is QCUFVENNQKFKAR-WRXCPWQDSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-37-26-8-2-20(18-30)16-21(26)3-9-27(35)32-23(17-28(36)31-12-15-34)19-33-13-10-25(11-14-33)38-24-6-4-22(29)5-7-24/h2-9,16,23,25,34H,10-15,17,19H2,1H3,(H,31,36)(H,32,35)/b9-3+/t23-/m1/s1.
What are the key properties of (3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide?
(3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide has a molecular weight of 524.59 g/mol, XLogP of 2.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide is sourced from PubChem (CID 10301784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).