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

C50H54ClFN5O4+ — CID 91610600

IUPACN-[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
SMILESCOc1ccc(C#N)cc1C=CC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)C(=O)C=Cc1cc(C#[N+]CCN2CCC(Cc3ccc(Cl)cc3)CC2)ccc1OC
InChIInChI=1S/C50H54ClFN5O4/c1-60-47-15-7-41(35-53)33-43(47)9-17-49(58)57(30-29-56-26-21-40(22-27-56)32-38-5-13-46(52)14-6-38)50(59)18-10-44-34-42(8-16-48(44)61-2)36-54-23-28-55-24-19-39(20-25-55)31-37-3-11-45(51)12-4-37/h3-18,33-34,39-40H,19-32H2,1-2H3/q+1
InChIKeyOPVNVSQREBWJFZ-UHFFFAOYSA-N
MW843.46 g/mol
LogP9.04
Rot. Bonds15

About 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

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 (PubChem CID 91610600) has the molecular formula C50H54ClFN5O4+ and a molecular weight of 843.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91610600
Molecular FormulaC50H54ClFN5O4+
Molecular Weight843.46 g/mol
Exact Mass842.38
IUPAC NameN-[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
SMILESCOc1ccc(C#N)cc1C=CC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)C(=O)C=Cc1cc(C#[N+]CCN2CCC(Cc3ccc(Cl)cc3)CC2)ccc1OC
InChIInChI=1S/C50H54ClFN5O4/c1-60-47-15-7-41(35-53)33-43(47)9-17-49(58)57(30-29-56-26-21-40(22-27-56)32-38-5-13-46(52)14-6-38)50(59)18-10-44-34-42(8-16-48(44)61-2)36-54-23-28-55-24-19-39(20-25-55)31-37-3-11-45(51)12-4-37/h3-18,33-34,39-40H,19-32H2,1-2H3/q+1
InChIKeyOPVNVSQREBWJFZ-UHFFFAOYSA-N
XLogP9.04
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.46
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
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-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide
CID 60531459
(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-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-2-(2,5-dimethoxyphenyl)-N-methylacetamide
CID 25301617
1-[2-(4-fluorophenoxy)ethyl]-4-[(4-methoxyphenyl)methyl]piperidine;hydrochloride
CID 23294491
(E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid
CID 68526726
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N-(3,4-dimethoxyphenyl)-4-fluorobenzamide
CID 42858157
4-[2-(4-chlorophenoxy)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine;1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-methoxyphenoxy)ethyl]piperidine;1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine;4-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]ethoxy]benzonitrile
CID 173113381
N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 57033769
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C#N)cc1C=CC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)C(=O)C=Cc1cc(C#[N+]CCN2CCC(Cc3ccc(Cl)cc3)CC2)ccc1OC.
What is the InChIKey of 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?
The InChIKey is OPVNVSQREBWJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54ClFN5O4/c1-60-47-15-7-41(35-53)33-43(47)9-17-49(58)57(30-29-56-26-21-40(22-27-56)32-38-5-13-46(52)14-6-38)50(59)18-10-44-34-42(8-16-48(44)61-2)36-54-23-28-55-24-19-39(20-25-55)31-37-3-11-45(51)12-4-37/h3-18,33-34,39-40H,19-32H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 843.46 g/mol, XLogP of 9.04, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91610600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).