4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

C23H26F2N4O3 — CID 143386828

IUPAC4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(C)=O)cc2NC(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H26F2N4O3/c1-3-26-23(32)29-8-4-7-28(9-10-29)21-6-5-16(15(2)30)13-20(21)27-22(31)17-11-18(24)14-19(25)12-17/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyXECLVGYBRVXZIP-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.66
Rot. Bonds5

About 4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 143386828) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID143386828
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(C)=O)cc2NC(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H26F2N4O3/c1-3-26-23(32)29-8-4-7-28(9-10-29)21-6-5-16(15(2)30)13-20(21)27-22(31)17-11-18(24)14-19(25)12-17/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyXECLVGYBRVXZIP-UHFFFAOYSA-N
XLogP3.66
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604934
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 89383708
4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605139
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605007
4-[2-[(3-chlorobenzoyl)amino]-4-[(2-phenylcyclopropyl)carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604936
4-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092338
3-[(4-fluorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285274
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 23910157
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
4-(4-acetyl-2-fluorophenyl)-N-prop-2-ynylpiperazine-1-carboxamide
CID 17445710

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 143386828) is 4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2ccc(C(C)=O)cc2NC(=O)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is XECLVGYBRVXZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-3-26-23(32)29-8-4-7-28(9-10-29)21-6-5-16(15(2)30)13-20(21)27-22(31)17-11-18(24)14-19(25)12-17/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,26,32)(H,27,31).
What are the key properties of 4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 143386828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).