3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide

C23H28ClFN4O3 — CID 130299640

IUPAC3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)CN(CCC(N)=O)c1ccccc1
InChIInChI=1S/C23H28ClFN4O3/c1-16(2)29(14-21(31)27-13-17-7-6-10-19(24)23(17)25)22(32)15-28(12-11-20(26)30)18-8-4-3-5-9-18/h3-10,16H,11-15H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyRQZGMERFZZJGNO-UHFFFAOYSA-N
MW462.95 g/mol
LogP2.71
Rot. Bonds11

About 3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide

3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide (PubChem CID 130299640) has the molecular formula C23H28ClFN4O3 and a molecular weight of 462.95 g/mol. Its IUPAC name is 3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide
PubChem CID130299640
Molecular FormulaC23H28ClFN4O3
Molecular Weight462.95 g/mol
Exact Mass462.18
IUPAC Name3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide
SMILESCC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)CN(CCC(N)=O)c1ccccc1
InChIInChI=1S/C23H28ClFN4O3/c1-16(2)29(14-21(31)27-13-17-7-6-10-19(24)23(17)25)22(32)15-28(12-11-20(26)30)18-8-4-3-5-9-18/h3-10,16H,11-15H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyRQZGMERFZZJGNO-UHFFFAOYSA-N
XLogP2.71
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide?
The IUPAC name of 3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide (CID 130299640) is 3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide.
What is the SMILES notation for 3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide?
The canonical SMILES for 3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide is CC(C)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)CN(CCC(N)=O)c1ccccc1.
What is the InChIKey of 3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide?
The InChIKey is RQZGMERFZZJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O3/c1-16(2)29(14-21(31)27-13-17-7-6-10-19(24)23(17)25)22(32)15-28(12-11-20(26)30)18-8-4-3-5-9-18/h3-10,16H,11-15H2,1-2H3,(H2,26,30)(H,27,31).
What are the key properties of 3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide?
3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide has a molecular weight of 462.95 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]anilino)propanamide is sourced from PubChem (CID 130299640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).