N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide

C25H23ClF2N4O3 — CID 42857079

IUPACN-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C25H23ClF2N4O3/c26-17-2-6-20(7-3-17)35-16-24(33)32-11-1-10-31(12-13-32)23-9-5-19(15-29-23)30-25(34)21-8-4-18(27)14-22(21)28/h2-9,14-15H,1,10-13,16H2,(H,30,34)
InChIKeyAWDZCDDHYKBMSU-UHFFFAOYSA-N
MW500.93 g/mol
LogP4.38
Rot. Bonds6

About N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide

N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide (PubChem CID 42857079) has the molecular formula C25H23ClF2N4O3 and a molecular weight of 500.93 g/mol. Its IUPAC name is N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
PubChem CID42857079
Molecular FormulaC25H23ClF2N4O3
Molecular Weight500.93 g/mol
Exact Mass500.14
IUPAC NameN-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)nc1)c1ccc(F)cc1F
InChIInChI=1S/C25H23ClF2N4O3/c26-17-2-6-20(7-3-17)35-16-24(33)32-11-1-10-31(12-13-32)23-9-5-19(15-29-23)30-25(34)21-8-4-18(27)14-22(21)28/h2-9,14-15H,1,10-13,16H2,(H,30,34)
InChIKeyAWDZCDDHYKBMSU-UHFFFAOYSA-N
XLogP4.38
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide with MolForge

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Related Compounds

2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053345
N-[6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42849984
N-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-dimethoxybenzamide
CID 46053280
N-[6-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide
CID 46053350
1-(3-chloro-4-fluorophenyl)-3-[6-[4-(2,4-difluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 46053456
2-(4-chlorophenoxy)-1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55863602
2,4-difluoro-N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46041854
2,4-difluoro-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42850153
2-(4-chlorophenoxy)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78772499
N-[6-(4-benzoyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053170
4-chloro-N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 42850043
2,4-difluoro-N-[6-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857471

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide?
The IUPAC name of N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide (CID 42857079) is N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide is O=C(Nc1ccc(N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)nc1)c1ccc(F)cc1F.
What is the InChIKey of N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide?
The InChIKey is AWDZCDDHYKBMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O3/c26-17-2-6-20(7-3-17)35-16-24(33)32-11-1-10-31(12-13-32)23-9-5-19(15-29-23)30-25(34)21-8-4-18(27)14-22(21)28/h2-9,14-15H,1,10-13,16H2,(H,30,34).
What are the key properties of N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide?
N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide has a molecular weight of 500.93 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,4-difluorobenzamide is sourced from PubChem (CID 42857079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).