(1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide

C₂₁H₂₈FN₃O₃ — CID 175566648

About (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide

(1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 175566648) has the molecular formula C₂₁H₂₈FN₃O₃ and a molecular weight of 389.47 g/mol. Its IUPAC name is (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide
• PubChem CID: 175566648
• Molecular Formula: C₂₁H₂₈FN₃O₃
• Molecular Weight: 389.47 g/mol
• Exact Mass: 389.21
• IUPAC Name: (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide
• SMILES: Cc1c([C@@H](NC(=O)NC2CCC[C@@H](C(N)=O)C2)C(C)C)oc2ccc(F)cc12
• InChI: InChI=1S/C21H28FN3O3/c1-11(2)18(19-12(3)16-10-14(22)7-8-17(16)28-19)25-21(27)24-15-6-4-5-13(9-15)20(23)26/h7-8,10-11,13,15,18H,4-6,9H2,1-3H3,(H2,23,26)(H2,24,25,27)/t13-,15?,18+/m1/s1
• InChIKey: DBDPTQRVZGLWRA-CLIJRUEWSA-N
• XLogP: 3.92
• TPSA: 97.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.47
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide?

The IUPAC name of (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide (CID 175566648) is (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide.

What is the SMILES notation for (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide?

The canonical SMILES for (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide is Cc1c([C@@H](NC(=O)NC2CCC[C@@H](C(N)=O)C2)C(C)C)oc2ccc(F)cc12.

What is the InChIKey of (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide?

The InChIKey is DBDPTQRVZGLWRA-CLIJRUEWSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-11(2)18(19-12(3)16-10-14(22)7-8-17(16)28-19)25-21(27)24-15-6-4-5-13(9-15)20(23)26/h7-8,10-11,13,15,18H,4-6,9H2,1-3H3,(H2,23,26)(H2,24,25,27)/t13-,15?,18+/m1/s1.

What are the key properties of (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide?

(1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 389.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 175566648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175566648 — identifiers, structure, computed properties (public domain)

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