N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide

C26H28ClN3O4 — CID 57355835

IUPACN-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C#N)cc1C=CC(=O)N[C@H](CO)CN1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H28ClN3O4/c1-34-24-8-2-18(15-28)14-21(24)5-9-25(32)29-23(17-31)16-30-12-10-20(11-13-30)26(33)19-3-6-22(27)7-4-19/h2-9,14,20,23,31H,10-13,16-17H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyOZNBXTNEPFNVSR-QHCPKHFHSA-N
MW481.98 g/mol
LogP3.31
Rot. Bonds9

About N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide

N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide (PubChem CID 57355835) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
PubChem CID57355835
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC NameN-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C#N)cc1C=CC(=O)N[C@H](CO)CN1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H28ClN3O4/c1-34-24-8-2-18(15-28)14-21(24)5-9-25(32)29-23(17-31)16-30-12-10-20(11-13-30)26(33)19-3-6-22(27)7-4-19/h2-9,14,20,23,31H,10-13,16-17H2,1H3,(H,29,32)/t23-/m0/s1
InChIKeyOZNBXTNEPFNVSR-QHCPKHFHSA-N
XLogP3.31
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.31
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

(E)-N-[3-[3-(4-chlorobenzoyl)azetidin-1-yl]propyl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide
CID 10181591
(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
(E)-3-(3-cyanophenyl)-N-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-methylbutan-2-yl]prop-2-enamide
CID 10138606
(E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide
CID 60531459
(4-chlorophenyl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
CID 57128692
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
[1-[2-(4-chlorophenyl)-2-methoxyethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 23503572
4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 48500248
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
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-3-methoxybenzamide
CID 22322400
4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
CID 55713245

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide (CID 57355835) is N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide is COc1ccc(C#N)cc1C=CC(=O)N[C@H](CO)CN1CCC(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide?
The InChIKey is OZNBXTNEPFNVSR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-34-24-8-2-18(15-28)14-21(24)5-9-25(32)29-23(17-31)16-30-12-10-20(11-13-30)26(33)19-3-6-22(27)7-4-19/h2-9,14,20,23,31H,10-13,16-17H2,1H3,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide?
N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide has a molecular weight of 481.98 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-hydroxypropan-2-yl]-3-(5-cyano-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 57355835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).