N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide

C37H36ClFN2O4 — CID 58917376

IUPACN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide
SMILESO=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cccc(F)c2o1
InChIInChI=1S/C37H36ClFN2O4/c38-28-17-13-25(14-18-28)21-29(40-37(44)34-22-33(42)31-8-5-9-32(39)36(31)45-34)20-24-11-15-26(16-12-24)30-7-2-1-6-27(30)23-41-19-4-3-10-35(41)43/h1-2,5-9,13-14,17-18,20,22,26,29H,3-4,10-12,15-16,19,21,23H2,(H,40,44)/b24-20-/t26?,29-/m0/s1
InChIKeyIKUXUOKQFCBTOY-MHTCOURSSA-N
MW627.16 g/mol
LogP7.72
Rot. Bonds8

About N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide

N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide (PubChem CID 58917376) has the molecular formula C37H36ClFN2O4 and a molecular weight of 627.16 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide
PubChem CID58917376
Molecular FormulaC37H36ClFN2O4
Molecular Weight627.16 g/mol
Exact Mass626.23
IUPAC NameN-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide
SMILESO=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cccc(F)c2o1
InChIInChI=1S/C37H36ClFN2O4/c38-28-17-13-25(14-18-28)21-29(40-37(44)34-22-33(42)31-8-5-9-32(39)36(31)45-34)20-24-11-15-26(16-12-24)30-7-2-1-6-27(30)23-41-19-4-3-10-35(41)43/h1-2,5-9,13-14,17-18,20,22,26,29H,3-4,10-12,15-16,19,21,23H2,(H,40,44)/b24-20-/t26?,29-/m0/s1
InChIKeyIKUXUOKQFCBTOY-MHTCOURSSA-N
XLogP7.72
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.16
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide (CID 58917376) is N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide is O=C(N[C@@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cccc(F)c2o1.
What is the InChIKey of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide?
The InChIKey is IKUXUOKQFCBTOY-MHTCOURSSA-N. The full InChI is InChI=1S/C37H36ClFN2O4/c38-28-17-13-25(14-18-28)21-29(40-37(44)34-22-33(42)31-8-5-9-32(39)36(31)45-34)20-24-11-15-26(16-12-24)30-7-2-1-6-27(30)23-41-19-4-3-10-35(41)43/h1-2,5-9,13-14,17-18,20,22,26,29H,3-4,10-12,15-16,19,21,23H2,(H,40,44)/b24-20-/t26?,29-/m0/s1.
What are the key properties of N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide?
N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide has a molecular weight of 627.16 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-8-fluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).