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

C37H36ClF3N4O6 — CID 142941850

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

N-[(2S)-3-(4-chlorophenyl)-2-methyl-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide (PubChem CID 142941850) has the molecular formula C37H36ClF3N4O6 and a molecular weight of 725.16 g/mol. Its IUPAC name is N-[(2S)-3-(4-chlorophenyl)-2-methyl-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-chlorophenyl)-2-methyl-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
• PubChem CID: 142941850
• Molecular Formula: C37H36ClF3N4O6
• Molecular Weight: 725.16 g/mol
• Exact Mass: 724.23
• IUPAC Name: N-[(2S)-3-(4-chlorophenyl)-2-methyl-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide
• SMILES: C[C@@](Cc1ccc(Cl)cc1)(NC(=O)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1)C(=O)N1CCN(c2ccccc2CN2CCCCC2=O)CC1
• InChI: InChI=1S/C37H36ClF3N4O6/c1-36(22-24-9-11-26(38)12-10-24,42-34(48)32-21-30(46)28-20-27(51-37(39,40)41)13-14-31(28)50-32)35(49)44-18-16-43(17-19-44)29-7-3-2-6-25(29)23-45-15-5-4-8-33(45)47/h2-3,6-7,9-14,20-21H,4-5,8,15-19,22-23H2,1H3,(H,42,48)/t36-/m0/s1
• InChIKey: MRYJKCQQCHQEQD-BHVANESWSA-N
• XLogP: 5.94
• TPSA: 112.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.16
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-(4-chlorophenyl)-2-methyl-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide (CID 142941850) is N-[(2S)-3-(4-chlorophenyl)-2-methyl-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide.

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

The canonical SMILES for N-[(2S)-3-(4-chlorophenyl)-2-methyl-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide is C[C@@](Cc1ccc(Cl)cc1)(NC(=O)c1cc(=O)c2cc(OC(F)(F)F)ccc2o1)C(=O)N1CCN(c2ccccc2CN2CCCCC2=O)CC1.

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

The InChIKey is MRYJKCQQCHQEQD-BHVANESWSA-N. The full InChI is InChI=1S/C37H36ClF3N4O6/c1-36(22-24-9-11-26(38)12-10-24,42-34(48)32-21-30(46)28-20-27(51-37(39,40)41)13-14-31(28)50-32)35(49)44-18-16-43(17-19-44)29-7-3-2-6-25(29)23-45-15-5-4-8-33(45)47/h2-3,6-7,9-14,20-21H,4-5,8,15-19,22-23H2,1H3,(H,42,48)/t36-/m0/s1.

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

N-[(2S)-3-(4-chlorophenyl)-2-methyl-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide has a molecular weight of 725.16 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-chlorophenyl)-2-methyl-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxo-6-(trifluoromethoxy)chromene-2-carboxamide is sourced from PubChem (CID 142941850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).