(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide

C21H25ClFN3O2 — CID 9259474

IUPAC(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C21H25ClFN3O2/c1-16(21(27)24-20-8-7-17(23)15-19(20)22)26-11-9-25(10-12-26)13-14-28-18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyDXMZBWKKZGRVKS-INIZCTEOSA-N
MW405.90 g/mol
LogP3.50
Rot. Bonds7

About (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide

(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide (PubChem CID 9259474) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
PubChem CID9259474
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C21H25ClFN3O2/c1-16(21(27)24-20-8-7-17(23)15-19(20)22)26-11-9-25(10-12-26)13-14-28-18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyDXMZBWKKZGRVKS-INIZCTEOSA-N
XLogP3.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 30635620
(2S)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9259545
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470118
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-phenylpropanamide
CID 9259510
N-(2-bromo-4-methylphenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 55432352
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2-phenylsulfanylphenyl)propanamide
CID 55432351
(2S)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(2-phenylphenyl)propanamide
CID 30626970
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 84965791
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774044
(2R)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 9348561
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9436296
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258269

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide (CID 9259474) is (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(F)cc1Cl)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide?
The InChIKey is DXMZBWKKZGRVKS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c1-16(21(27)24-20-8-7-17(23)15-19(20)22)26-11-9-25(10-12-26)13-14-28-18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide?
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide has a molecular weight of 405.90 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 9259474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).