N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide

C21H23ClF2N4O2 — CID 30741234

IUPACN-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESO=C(CN1CCN(CCC(=O)Nc2ccc(Cl)cc2F)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C21H23ClF2N4O2/c22-15-1-6-19(18(24)13-15)26-20(29)7-8-27-9-11-28(12-10-27)14-21(30)25-17-4-2-16(23)3-5-17/h1-6,13H,7-12,14H2,(H,25,30)(H,26,29)
InChIKeyOZFDVHQYWHSEKE-UHFFFAOYSA-N
MW436.89 g/mol
LogP3.20
Rot. Bonds7

About N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide

N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 30741234) has the molecular formula C21H23ClF2N4O2 and a molecular weight of 436.89 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID30741234
Molecular FormulaC21H23ClF2N4O2
Molecular Weight436.89 g/mol
Exact Mass436.15
IUPAC NameN-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESO=C(CN1CCN(CCC(=O)Nc2ccc(Cl)cc2F)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C21H23ClF2N4O2/c22-15-1-6-19(18(24)13-15)26-20(29)7-8-27-9-11-28(12-10-27)14-21(30)25-17-4-2-16(23)3-5-17/h1-6,13H,7-12,14H2,(H,25,30)(H,26,29)
InChIKeyOZFDVHQYWHSEKE-UHFFFAOYSA-N
XLogP3.20
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 30741234) is N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide is O=C(CN1CCN(CCC(=O)Nc2ccc(Cl)cc2F)CC1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is OZFDVHQYWHSEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O2/c22-15-1-6-19(18(24)13-15)26-20(29)7-8-27-9-11-28(12-10-27)14-21(30)25-17-4-2-16(23)3-5-17/h1-6,13H,7-12,14H2,(H,25,30)(H,26,29).
What are the key properties of N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 436.89 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-3-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 30741234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).