[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C35H42ClF3N4O6 — CID 11858409

About [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 11858409) has the molecular formula C35H42ClF3N4O6 and a molecular weight of 707.19 g/mol. Its IUPAC name is [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 11858409
• Molecular Formula: C35H42ClF3N4O6
• Molecular Weight: 707.19 g/mol
• Exact Mass: 706.27
• IUPAC Name: [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: O=C(O[C@H](Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)N1CCC(C2CCOCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C35H42ClF3N4O6/c36-28-20-22(19-27(31(28)44)35(37,38)39)21-30(32(45)41-12-5-23(6-13-41)24-10-17-48-18-11-24)49-34(47)42-14-8-26(9-15-42)43-16-7-25-3-1-2-4-29(25)40-33(43)46/h1-4,19-20,23-24,26,30,44H,5-18,21H2,(H,40,46)/t30-/m1/s1
• InChIKey: SUENFBOYAYKYRX-SSEXGKCCSA-N
• XLogP: 6.33
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.19
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 11858409) is [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is O=C(O[C@H](Cc1cc(Cl)c(O)c(C(F)(F)F)c1)C(=O)N1CCC(C2CCOCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is SUENFBOYAYKYRX-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H42ClF3N4O6/c36-28-20-22(19-27(31(28)44)35(37,38)39)21-30(32(45)41-12-5-23(6-13-41)24-10-17-48-18-11-24)49-34(47)42-14-8-26(9-15-42)43-16-7-25-3-1-2-4-29(25)40-33(43)46/h1-4,19-20,23-24,26,30,44H,5-18,21H2,(H,40,46)/t30-/m1/s1.

What are the key properties of [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 707.19 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11858409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).