N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide

C22H33F2N5O4 — CID 143999517

IUPACN-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide
SMILESCCCC(=O)NCC(CN(C=O)c1cc(F)c(N2CCN(C(=O)CNC)CC2)c(F)c1)OC
InChIInChI=1S/C22H33F2N5O4/c1-4-5-20(31)26-12-17(33-3)14-29(15-30)16-10-18(23)22(19(24)11-16)28-8-6-27(7-9-28)21(32)13-25-2/h10-11,15,17,25H,4-9,12-14H2,1-3H3,(H,26,31)
InChIKeyDETDUDMGXBLGJA-UHFFFAOYSA-N
MW469.53 g/mol
LogP0.73
Rot. Bonds12

About N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide

N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide (PubChem CID 143999517) has the molecular formula C22H33F2N5O4 and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide.

Molecular Properties

Compound NameN-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide
PubChem CID143999517
Molecular FormulaC22H33F2N5O4
Molecular Weight469.53 g/mol
Exact Mass469.25
IUPAC NameN-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide
SMILESCCCC(=O)NCC(CN(C=O)c1cc(F)c(N2CCN(C(=O)CNC)CC2)c(F)c1)OC
InChIInChI=1S/C22H33F2N5O4/c1-4-5-20(31)26-12-17(33-3)14-29(15-30)16-10-18(23)22(19(24)11-16)28-8-6-27(7-9-28)21(32)13-25-2/h10-11,15,17,25H,4-9,12-14H2,1-3H3,(H,26,31)
InChIKeyDETDUDMGXBLGJA-UHFFFAOYSA-N
XLogP0.73
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate
CID 143096068
ethyl N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 143999408
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318
methanol;O-methyl N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
CID 143096407
[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl ethyl carbonate
CID 143999526
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-[(2-hydroxyacetyl)amino]acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459616
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
N-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-propylsulfonylformamide
CID 113097715
N-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]butanamide
CID 87010279
N-[[3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;pyridine-3-carbaldehyde
CID 143999412
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119756685

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide?
The IUPAC name of N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide (CID 143999517) is N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide.
What is the SMILES notation for N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide?
The canonical SMILES for N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide is CCCC(=O)NCC(CN(C=O)c1cc(F)c(N2CCN(C(=O)CNC)CC2)c(F)c1)OC.
What is the InChIKey of N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide?
The InChIKey is DETDUDMGXBLGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N5O4/c1-4-5-20(31)26-12-17(33-3)14-29(15-30)16-10-18(23)22(19(24)11-16)28-8-6-27(7-9-28)21(32)13-25-2/h10-11,15,17,25H,4-9,12-14H2,1-3H3,(H,26,31).
What are the key properties of N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide?
N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide has a molecular weight of 469.53 g/mol, XLogP of 0.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide is sourced from PubChem (CID 143999517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).