N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide

C37H35ClF3N3O5 — CID 58917683

About N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide (PubChem CID 58917683) has the molecular formula C37H35ClF3N3O5 and a molecular weight of 694.15 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
• PubChem CID: 58917683
• Molecular Formula: C37H35ClF3N3O5
• Molecular Weight: 694.15 g/mol
• Exact Mass: 693.22
• IUPAC Name: N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
• SMILES: O=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1
• InChI: InChI=1S/C37H35ClF3N3O5/c38-27-10-8-24(9-11-27)19-28(42-36(47)34-22-32(45)30-21-29(49-37(39,40)41)12-13-33(30)48-34)20-25-14-17-43(18-15-25)31-6-2-1-5-26(31)23-44-16-4-3-7-35(44)46/h1-2,5-6,8-13,20-22,28H,3-4,7,14-19,23H2,(H,42,47)/t28-/m0/s1
• InChIKey: KJCTYTWKCMXDRR-NDEPHWFRSA-N
• XLogP: 7.43
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.15
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?

The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide (CID 58917683) is N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide is O=C(N[C@H](C=C1CCN(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1.

What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?

The InChIKey is KJCTYTWKCMXDRR-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H35ClF3N3O5/c38-27-10-8-24(9-11-27)19-28(42-36(47)34-22-32(45)30-21-29(49-37(39,40)41)12-13-33(30)48-34)20-25-14-17-43(18-15-25)31-6-2-1-5-26(31)23-44-16-4-3-7-35(44)46/h1-2,5-6,8-13,20-22,28H,3-4,7,14-19,23H2,(H,42,47)/t28-/m0/s1.

What are the key properties of N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide?

N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide has a molecular weight of 694.15 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-chlorophenyl)-3-[1-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperidin-4-ylidene]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide is sourced from PubChem (CID 58917683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).