N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide

C30H27F2N3O2 — CID 10051660

IUPACN-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESN#Cc1ccc(/C=C/C(=O)N2CCC(CC(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C30H27F2N3O2/c31-26-10-6-24(7-11-26)30(25-8-12-27(32)13-9-25)34-28(36)19-22-15-17-35(18-16-22)29(37)14-5-21-1-3-23(20-33)4-2-21/h1-14,22,30H,15-19H2,(H,34,36)/b14-5+
InChIKeyMJBJOSBRJNLWOY-LHHJGKSTSA-N
MW499.56 g/mol
LogP5.38
Rot. Bonds7

About N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide

N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (PubChem CID 10051660) has the molecular formula C30H27F2N3O2 and a molecular weight of 499.56 g/mol. Its IUPAC name is N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
PubChem CID10051660
Molecular FormulaC30H27F2N3O2
Molecular Weight499.56 g/mol
Exact Mass499.21
IUPAC NameN-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
SMILESN#Cc1ccc(/C=C/C(=O)N2CCC(CC(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C30H27F2N3O2/c31-26-10-6-24(7-11-26)30(25-8-12-27(32)13-9-25)34-28(36)19-22-15-17-35(18-16-22)29(37)14-5-21-1-3-23(20-33)4-2-21/h1-14,22,30H,15-19H2,(H,34,36)/b14-5+
InChIKeyMJBJOSBRJNLWOY-LHHJGKSTSA-N
XLogP5.38
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
2,2,2-trifluoro-N-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methyl]acetamide
CID 108932919
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
CID 76931950
2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide
CID 71220021
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
2-[1-(4-cyanophenyl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide
CID 175649231
4-[2-[[(5-chloro-6-methoxy-3-pyridinyl)-(4-fluorophenyl)methyl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 69243508
(E)-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 75407583
2-(cyclopropylmethylamino)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 119716453
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide (CID 10051660) is N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is N#Cc1ccc(/C=C/C(=O)N2CCC(CC(=O)NC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
The InChIKey is MJBJOSBRJNLWOY-LHHJGKSTSA-N. The full InChI is InChI=1S/C30H27F2N3O2/c31-26-10-6-24(7-11-26)30(25-8-12-27(32)13-9-25)34-28(36)19-22-15-17-35(18-16-22)29(37)14-5-21-1-3-23(20-33)4-2-21/h1-14,22,30H,15-19H2,(H,34,36)/b14-5+.
What are the key properties of N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide?
N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide has a molecular weight of 499.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-fluorophenyl)methyl]-2-[1-[(E)-3-(4-cyanophenyl)prop-2-enoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 10051660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).