4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide

C20H20Cl2N4O2 — CID 139330139

IUPAC4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
SMILESC[C@@H](C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCN(C(=O)C2(C#N)CC2)CC1
InChIInChI=1S/C20H20Cl2N4O2/c1-14(2-3-15-4-5-16(21)17(22)12-15)24-19(28)26-10-8-25(9-11-26)18(27)20(13-23)6-7-20/h4-5,12,14H,6-11H2,1H3,(H,24,28)/t14-/m0/s1
InChIKeyPMFHWAFKJXAZQM-AWEZNQCLSA-N
MW419.31 g/mol
LogP2.89
Rot. Bonds2

About 4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide

4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide (PubChem CID 139330139) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
PubChem CID139330139
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
SMILESC[C@@H](C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCN(C(=O)C2(C#N)CC2)CC1
InChIInChI=1S/C20H20Cl2N4O2/c1-14(2-3-15-4-5-16(21)17(22)12-15)24-19(28)26-10-8-25(9-11-26)18(27)20(13-23)6-7-20/h4-5,12,14H,6-11H2,1H3,(H,24,28)/t14-/m0/s1
InChIKeyPMFHWAFKJXAZQM-AWEZNQCLSA-N
XLogP2.89
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 139335606
4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139335512
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
CID 139335504
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide
CID 139335526
N-[4-(3-chloro-4-fluorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboxamide
CID 139335523
tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate
CID 139335604
1-[4-(1-cyanocyclopropanecarbonyl)piperazine-1-carbonyl]cyclopropane-1-carbonitrile
CID 118199294
[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] N-tert-butylcarbamate
CID 170651077
4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
CID 139330081
N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide
CID 139330127
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 139335460
4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
CID 95284112

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide (CID 139330139) is 4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide is C[C@@H](C#Cc1ccc(Cl)c(Cl)c1)NC(=O)N1CCN(C(=O)C2(C#N)CC2)CC1.
What is the InChIKey of 4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide?
The InChIKey is PMFHWAFKJXAZQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-14(2-3-15-4-5-16(21)17(22)12-15)24-19(28)26-10-8-25(9-11-26)18(27)20(13-23)6-7-20/h4-5,12,14H,6-11H2,1H3,(H,24,28)/t14-/m0/s1.
What are the key properties of 4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide?
4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide has a molecular weight of 419.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 139330139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).