3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C21H23F2N3O3 — CID 4646553

IUPAC3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCc1ccc(NC(=O)CNC(=O)CN(C(=O)c2cc(F)cc(F)c2)C(C)C)cc1
InChIInChI=1S/C21H23F2N3O3/c1-13(2)26(21(29)15-8-16(22)10-17(23)9-15)12-20(28)24-11-19(27)25-18-6-4-14(3)5-7-18/h4-10,13H,11-12H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyKJJZXSPSSJCZRQ-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.88
Rot. Bonds7

About 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 4646553) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID4646553
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCc1ccc(NC(=O)CNC(=O)CN(C(=O)c2cc(F)cc(F)c2)C(C)C)cc1
InChIInChI=1S/C21H23F2N3O3/c1-13(2)26(21(29)15-8-16(22)10-17(23)9-15)12-20(28)24-11-19(27)25-18-6-4-14(3)5-7-18/h4-10,13H,11-12H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyKJJZXSPSSJCZRQ-UHFFFAOYSA-N
XLogP2.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

2-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 3569142
2-chloro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 3537468
N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 5128444
N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-1-carboxamide
CID 3430377
N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
CID 3630731
N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-yldodecanamide
CID 3629370
N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-yloctanamide
CID 3488840
2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 112700735
4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677218
4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676286
N-[2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 1029922
2-(4-fluorophenyl)-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)acetamide
CID 3714711

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 4646553) is 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is Cc1ccc(NC(=O)CNC(=O)CN(C(=O)c2cc(F)cc(F)c2)C(C)C)cc1.
What is the InChIKey of 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is KJJZXSPSSJCZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-13(2)26(21(29)15-8-16(22)10-17(23)9-15)12-20(28)24-11-19(27)25-18-6-4-14(3)5-7-18/h4-10,13H,11-12H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 403.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4646553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).