5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide

C28H38ClN3O4 — CID 68767839

IUPAC5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide
SMILESCCC(O)[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1=O
InChIInChI=1S/C28H38ClN3O4/c1-5-24(33)21-16-20(31(4)17(2)3)10-11-23(21)32-15-14-22(28(32)35)30-27(34)26-13-12-25(36-26)18-6-8-19(29)9-7-18/h6-9,12-13,17,20-24,33H,5,10-11,14-16H2,1-4H3,(H,30,34)/t20-,21+,22?,23+,24?/m1/s1
InChIKeyLTUMDJVMXFMABC-UCXNJUMLSA-N
MW516.08 g/mol
LogP4.58
Rot. Bonds8

About 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide (PubChem CID 68767839) has the molecular formula C28H38ClN3O4 and a molecular weight of 516.08 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide
PubChem CID68767839
Molecular FormulaC28H38ClN3O4
Molecular Weight516.08 g/mol
Exact Mass515.26
IUPAC Name5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide
SMILESCCC(O)[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1=O
InChIInChI=1S/C28H38ClN3O4/c1-5-24(33)21-16-20(31(4)17(2)3)10-11-23(21)32-15-14-22(28(32)35)30-27(34)26-13-12-25(36-26)18-6-8-19(29)9-7-18/h6-9,12-13,17,20-24,33H,5,10-11,14-16H2,1-4H3,(H,30,34)/t20-,21+,22?,23+,24?/m1/s1
InChIKeyLTUMDJVMXFMABC-UCXNJUMLSA-N
XLogP4.58
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.08
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide (CID 68767839) is 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide is CCC(O)[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1=O.
What is the InChIKey of 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide?
The InChIKey is LTUMDJVMXFMABC-UCXNJUMLSA-N. The full InChI is InChI=1S/C28H38ClN3O4/c1-5-24(33)21-16-20(31(4)17(2)3)10-11-23(21)32-15-14-22(28(32)35)30-27(34)26-13-12-25(36-26)18-6-8-19(29)9-7-18/h6-9,12-13,17,20-24,33H,5,10-11,14-16H2,1-4H3,(H,30,34)/t20-,21+,22?,23+,24?/m1/s1.
What are the key properties of 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide?
5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide has a molecular weight of 516.08 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 68767839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).