N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide

C16H22Cl2FN3O — CID 2331449

IUPACN-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N[C@@H](c2ccc(C)c(F)c2)C(Cl)Cl)CC1
InChIInChI=1S/C16H22Cl2FN3O/c1-3-21-6-8-22(9-7-21)16(23)20-14(15(17)18)12-5-4-11(2)13(19)10-12/h4-5,10,14-15H,3,6-9H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyCVWIZYDBBSYGBZ-AWEZNQCLSA-N
MW362.28 g/mol
LogP3.33
Rot. Bonds4

About N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide

N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide (PubChem CID 2331449) has the molecular formula C16H22Cl2FN3O and a molecular weight of 362.28 g/mol. Its IUPAC name is N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide
PubChem CID2331449
Molecular FormulaC16H22Cl2FN3O
Molecular Weight362.28 g/mol
Exact Mass361.11
IUPAC NameN-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N[C@@H](c2ccc(C)c(F)c2)C(Cl)Cl)CC1
InChIInChI=1S/C16H22Cl2FN3O/c1-3-21-6-8-22(9-7-21)16(23)20-14(15(17)18)12-5-4-11(2)13(19)10-12/h4-5,10,14-15H,3,6-9H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyCVWIZYDBBSYGBZ-AWEZNQCLSA-N
XLogP3.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-2,6-dimethylmorpholine-4-carboxamide
CID 4640618
N-(3-fluoro-4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide
CID 17087629
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxamide
CID 97334282
(2R)-2-(4-ethylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 30623055
N-[1-(4-chlorophenoxy)ethyl]-4-ethylpiperazine-1-carboxamide
CID 108879940
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxamide
CID 24612951
1-ethyl-4-[(3-fluoro-4-methylphenyl)methyl]piperazine
CID 122520466
4-ethyl-N-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 95968299
4-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-1-carboxamide
CID 112972518
4-ethyl-N-[1-(4-pyrimidin-5-ylphenyl)ethyl]piperazine-1-carboxamide
CID 71867499
4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190369

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide?
The IUPAC name of N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide (CID 2331449) is N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide is CCN1CCN(C(=O)N[C@@H](c2ccc(C)c(F)c2)C(Cl)Cl)CC1.
What is the InChIKey of N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide?
The InChIKey is CVWIZYDBBSYGBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22Cl2FN3O/c1-3-21-6-8-22(9-7-21)16(23)20-14(15(17)18)12-5-4-11(2)13(19)10-12/h4-5,10,14-15H,3,6-9H2,1-2H3,(H,20,23)/t14-/m0/s1.
What are the key properties of N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide?
N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide has a molecular weight of 362.28 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dichloro-1-(3-fluoro-4-methylphenyl)ethyl]-4-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 2331449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).