(2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide

C14H19ClFN3O — CID 67518904

IUPAC(2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(C[C@@H](C(N)=O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C14H19ClFN3O/c1-18-4-6-19(7-5-18)9-11(14(17)20)10-2-3-12(15)13(16)8-10/h2-3,8,11H,4-7,9H2,1H3,(H2,17,20)/t11-/m1/s1
InChIKeyKNFAWTWNNGKJKZ-LLVKDONJSA-N
MW299.78 g/mol
LogP1.30
Rot. Bonds4

About (2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide

(2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 67518904) has the molecular formula C14H19ClFN3O and a molecular weight of 299.78 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID67518904
Molecular FormulaC14H19ClFN3O
Molecular Weight299.78 g/mol
Exact Mass299.12
IUPAC Name(2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
SMILESCN1CCN(C[C@@H](C(N)=O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C14H19ClFN3O/c1-18-4-6-19(7-5-18)9-11(14(17)20)10-2-3-12(15)13(16)8-10/h2-3,8,11H,4-7,9H2,1H3,(H2,17,20)/t11-/m1/s1
InChIKeyKNFAWTWNNGKJKZ-LLVKDONJSA-N
XLogP1.30
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (22)
CID 9972202
(+/-)-threo-3'',4''-Dichloromethylphenidate amide
CID 52941144
(2S,3S)-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895793
(2S,3S)-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895803
2-(4-chlorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 2232369
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 24758294
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-fluorophenyl)acetamide
CID 24758296
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(3-fluorophenyl)acetamide
CID 24758517
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-phenylacetamide
CID 24758744
N-(1-(4-(4-chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)-2-phenylacetamide
CID 24758856
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-fluorophenyl)propanamide
CID 57889883
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-fluorophenyl)propanamide
CID 57889975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide (CID 67518904) is (2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(C[C@@H](C(N)=O)c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of (2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is KNFAWTWNNGKJKZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClFN3O/c1-18-4-6-19(7-5-18)9-11(14(17)20)10-2-3-12(15)13(16)8-10/h2-3,8,11H,4-7,9H2,1H3,(H2,17,20)/t11-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide?
(2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 299.78 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 67518904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).