5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide

C21H25ClN2O4 — CID 146434127

IUPAC5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CCC(O)CC2)c([C@@H](C)c2ccccc2Cl)o1
InChIInChI=1S/C21H25ClN2O4/c1-12(15-5-3-4-6-17(15)22)19-16(11-18(28-19)21(27)23-2)20(26)24-13-7-9-14(25)10-8-13/h3-6,11-14,25H,7-10H2,1-2H3,(H,23,27)(H,24,26)/t12-,13?,14?/m0/s1
InChIKeyNOYXQOFIGVRNFV-HSBZDZAISA-N
MW404.89 g/mol
LogP3.48
Rot. Bonds5

About 5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide

5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide (PubChem CID 146434127) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide.

Molecular Properties

Compound Name5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide
PubChem CID146434127
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CCC(O)CC2)c([C@@H](C)c2ccccc2Cl)o1
InChIInChI=1S/C21H25ClN2O4/c1-12(15-5-3-4-6-17(15)22)19-16(11-18(28-19)21(27)23-2)20(26)24-13-7-9-14(25)10-8-13/h3-6,11-14,25H,7-10H2,1-2H3,(H,23,27)(H,24,26)/t12-,13?,14?/m0/s1
InChIKeyNOYXQOFIGVRNFV-HSBZDZAISA-N
XLogP3.48
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide?
The IUPAC name of 5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide (CID 146434127) is 5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide.
What is the SMILES notation for 5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide?
The canonical SMILES for 5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CCC(O)CC2)c([C@@H](C)c2ccccc2Cl)o1.
What is the InChIKey of 5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide?
The InChIKey is NOYXQOFIGVRNFV-HSBZDZAISA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-12(15-5-3-4-6-17(15)22)19-16(11-18(28-19)21(27)23-2)20(26)24-13-7-9-14(25)10-8-13/h3-6,11-14,25H,7-10H2,1-2H3,(H,23,27)(H,24,26)/t12-,13?,14?/m0/s1.
What are the key properties of 5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide?
5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide has a molecular weight of 404.89 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(2-chlorophenyl)ethyl]-4-N-(4-hydroxycyclohexyl)-2-N-methylfuran-2,4-dicarboxamide is sourced from PubChem (CID 146434127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).