2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide

C19H25BrFN3O3 — CID 55805759

IUPAC2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide
SMILESO=C(CCNC(=O)c1cc(F)ccc1Br)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C19H25BrFN3O3/c20-16-7-6-14(21)12-15(16)19(27)23-9-8-17(25)22-10-11-24-18(26)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2,(H,22,25)(H,23,27)(H,24,26)
InChIKeySAWKVGYVIJFDIP-UHFFFAOYSA-N
MW442.33 g/mol
LogP2.52
Rot. Bonds8

About 2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide

2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide (PubChem CID 55805759) has the molecular formula C19H25BrFN3O3 and a molecular weight of 442.33 g/mol. Its IUPAC name is 2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide
PubChem CID55805759
Molecular FormulaC19H25BrFN3O3
Molecular Weight442.33 g/mol
Exact Mass441.11
IUPAC Name2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide
SMILESO=C(CCNC(=O)c1cc(F)ccc1Br)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C19H25BrFN3O3/c20-16-7-6-14(21)12-15(16)19(27)23-9-8-17(25)22-10-11-24-18(26)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2,(H,22,25)(H,23,27)(H,24,26)
InChIKeySAWKVGYVIJFDIP-UHFFFAOYSA-N
XLogP2.52
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 78889647
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CID 119137083
N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 51118035
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]cyclohexanecarboxamide
CID 108538634
2-bromo-5-fluoro-N-[3-(2-methylpropylamino)-3-oxopropyl]benzamide
CID 115583771
4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828074
2-bromo-5-fluoro-N-[3-[4-(4-fluorophenoxy)butylamino]-3-oxopropyl]benzamide
CID 55793280
2-bromo-5-fluoro-N-[3-oxo-3-(pyrrolidin-3-ylamino)propyl]benzamide;hydrochloride
CID 119452164
2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide
CID 97249833
N-[3-[(1-amino-2-cyclopropylpropan-2-yl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119574328
2-bromo-N-(5-bromopentyl)-5-fluorobenzamide
CID 107322000
2-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoylamino]butanoic acid
CID 119223499

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide (CID 55805759) is 2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide is O=C(CCNC(=O)c1cc(F)ccc1Br)NCCNC(=O)C1CCCCC1.
What is the InChIKey of 2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide?
The InChIKey is SAWKVGYVIJFDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrFN3O3/c20-16-7-6-14(21)12-15(16)19(27)23-9-8-17(25)22-10-11-24-18(26)13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2,(H,22,25)(H,23,27)(H,24,26).
What are the key properties of 2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide?
2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide has a molecular weight of 442.33 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[2-(cyclohexanecarbonylamino)ethylamino]-3-oxopropyl]-5-fluorobenzamide is sourced from PubChem (CID 55805759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).