(2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide

C24H22Cl3N3O4 — CID 124542404

IUPAC(2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
InChIInChI=1S/C24H22Cl3N3O4/c1-15(34-21-7-4-16(25)13-19(21)27)23(31)28-17-5-6-20(18(26)14-17)29-8-10-30(11-9-29)24(32)22-3-2-12-33-22/h2-7,12-15H,8-11H2,1H3,(H,28,31)/t15-/m0/s1
InChIKeyNKEDHBZIUDHGQF-HNNXBMFYSA-N
MW522.82 g/mol
LogP5.61
Rot. Bonds6

About (2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide

(2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 124542404) has the molecular formula C24H22Cl3N3O4 and a molecular weight of 522.82 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID124542404
Molecular FormulaC24H22Cl3N3O4
Molecular Weight522.82 g/mol
Exact Mass521.07
IUPAC Name(2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
InChIInChI=1S/C24H22Cl3N3O4/c1-15(34-21-7-4-16(25)13-19(21)27)23(31)28-17-5-6-20(18(26)14-17)29-8-10-30(11-9-29)24(32)22-3-2-12-33-22/h2-7,12-15H,8-11H2,1H3,(H,28,31)/t15-/m0/s1
InChIKeyNKEDHBZIUDHGQF-HNNXBMFYSA-N
XLogP5.61
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 3158299
5-chloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17118184
(2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 40836957
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 3161475
(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 1093478
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671907
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 2993823
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17111893
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17118200
N-[2-[[4-[2-(2,4-dichlorophenoxy)propanoylamino]benzoyl]amino]ethyl]furan-2-carboxamide
CID 121062746
3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17118164
2-(2,4-dichlorophenoxy)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 43878151

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of (2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide (CID 124542404) is (2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for (2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1.
What is the InChIKey of (2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is NKEDHBZIUDHGQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22Cl3N3O4/c1-15(34-21-7-4-16(25)13-19(21)27)23(31)28-17-5-6-20(18(26)14-17)29-8-10-30(11-9-29)24(32)22-3-2-12-33-22/h2-7,12-15H,8-11H2,1H3,(H,28,31)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide?
(2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 522.82 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 124542404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).