N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide

C23H21ClFN3O2 — CID 54839907

IUPACN-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(NCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H21ClFN3O2/c24-20-14-19(11-12-21(20)25)28-23(30)15-26-17-7-9-18(10-8-17)27-22(29)13-6-16-4-2-1-3-5-16/h1-5,7-12,14,26H,6,13,15H2,(H,27,29)(H,28,30)
InChIKeyNGRWYILXDHAKLX-UHFFFAOYSA-N
MW425.89 g/mol
LogP5.10
Rot. Bonds8

About N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide

N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide (PubChem CID 54839907) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
PubChem CID54839907
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC NameN-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc(NCC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H21ClFN3O2/c24-20-14-19(11-12-21(20)25)28-23(30)15-26-17-7-9-18(10-8-17)27-22(29)13-6-16-4-2-1-3-5-16/h1-5,7-12,14,26H,6,13,15H2,(H,27,29)(H,28,30)
InChIKeyNGRWYILXDHAKLX-UHFFFAOYSA-N
XLogP5.10
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2-anilinoacetyl)amino]phenyl]-3-phenylpropanamide
CID 54810342
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
N-(3-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54822742
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-(3-chlorophenyl)propanamide
CID 110625415
N-[3-[[2-(4-methylanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54814254
N-[3-chloro-4-(3-phenylpropanoylamino)phenyl]-3-phenylpropanamide
CID 1234574
N-(3-chloro-4-hydroxyphenyl)-3-phenylpropanamide
CID 63936302
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 9099614
2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)acetamide
CID 9079945
N-(3-chloro-4-fluorophenyl)-2-(3-phenylpropylsulfonylamino)acetamide
CID 110285381
N-(3-fluoro-4-methylphenyl)-3-phenylpropanamide
CID 668304
N-[3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837505

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide (CID 54839907) is N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ccc(NCC(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
The InChIKey is NGRWYILXDHAKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c24-20-14-19(11-12-21(20)25)28-23(30)15-26-17-7-9-18(10-8-17)27-22(29)13-6-16-4-2-1-3-5-16/h1-5,7-12,14,26H,6,13,15H2,(H,27,29)(H,28,30).
What are the key properties of N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide?
N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide has a molecular weight of 425.89 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 54839907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).