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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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).