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

C21H28FN3O3 — CID 175566648

IUPAC(1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCc1c([C@@H](NC(=O)NC2CCC[C@@H](C(N)=O)C2)C(C)C)oc2ccc(F)cc12
InChIInChI=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
InChIKeyDBDPTQRVZGLWRA-CLIJRUEWSA-N
MW389.47 g/mol
LogP3.92
Rot. Bonds5

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 CID175566648
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name(1R)-3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]cyclohexane-1-carboxamide
SMILESCc1c([C@@H](NC(=O)NC2CCC[C@@H](C(N)=O)C2)C(C)C)oc2ccc(F)cc12
InChIInChI=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
InChIKeyDBDPTQRVZGLWRA-CLIJRUEWSA-N
XLogP3.92
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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).