4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide

C22H26FN3O3 — CID 118035157

IUPAC4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(NC(=O)c4ccccc4F)CC1)C(C3)C2
InChIInChI=1S/C22H26FN3O3/c23-16-4-2-1-3-15(16)18(27)26-22(5-6-22)20(29)25-17-13-7-12-8-14(17)11-21(9-12,10-13)19(24)28/h1-4,12-14,17H,5-11H2,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyCGKLRBUSYMQASF-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.88
Rot. Bonds5

About 4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide

4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide (PubChem CID 118035157) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
PubChem CID118035157
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(NC(=O)c4ccccc4F)CC1)C(C3)C2
InChIInChI=1S/C22H26FN3O3/c23-16-4-2-1-3-15(16)18(27)26-22(5-6-22)20(29)25-17-13-7-12-8-14(17)11-21(9-12,10-13)19(24)28/h1-4,12-14,17H,5-11H2,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyCGKLRBUSYMQASF-UHFFFAOYSA-N
XLogP1.88
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide (CID 118035157) is 4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)C1(NC(=O)c4ccccc4F)CC1)C(C3)C2.
What is the InChIKey of 4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
The InChIKey is CGKLRBUSYMQASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c23-16-4-2-1-3-15(16)18(27)26-22(5-6-22)20(29)25-17-13-7-12-8-14(17)11-21(9-12,10-13)19(24)28/h1-4,12-14,17H,5-11H2,(H2,24,28)(H,25,29)(H,26,27).
What are the key properties of 4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide?
4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 118035157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).