benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide

C38H35F3N4O5 — CID 144593101

IUPACbenzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide
SMILESO=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)C(CCC(F)(F)F)CC(=O)N1C(=O)OCC1Cc1ccccc1.c1ccccc1
InChIInChI=1S/C32H29F3N4O5.C6H6/c33-32(34,35)16-15-22(18-26(40)39-23(19-44-31(39)43)17-20-9-3-1-4-10-20)29(41)38-28-30(42)36-25-14-8-7-13-24(25)27(37-28)21-11-5-2-6-12-21;1-2-4-6-5-3-1/h1-14,22-23,28H,15-19H2,(H,36,42)(H,38,41);1-6H
InChIKeyOHCCSHJJJCBMFM-UHFFFAOYSA-N
MW684.72 g/mol
LogP6.54
Rot. Bonds9

About benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide

benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide (PubChem CID 144593101) has the molecular formula C38H35F3N4O5 and a molecular weight of 684.72 g/mol. Its IUPAC name is benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide.

Molecular Properties

Compound Namebenzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide
PubChem CID144593101
Molecular FormulaC38H35F3N4O5
Molecular Weight684.72 g/mol
Exact Mass684.26
IUPAC Namebenzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide
SMILESO=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)C(CCC(F)(F)F)CC(=O)N1C(=O)OCC1Cc1ccccc1.c1ccccc1
InChIInChI=1S/C32H29F3N4O5.C6H6/c33-32(34,35)16-15-22(18-26(40)39-23(19-44-31(39)43)17-20-9-3-1-4-10-20)29(41)38-28-30(42)36-25-14-8-7-13-24(25)27(37-28)21-11-5-2-6-12-21;1-2-4-6-5-3-1/h1-14,22-23,28H,15-19H2,(H,36,42)(H,38,41);1-6H
InChIKeyOHCCSHJJJCBMFM-UHFFFAOYSA-N
XLogP6.54
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.72
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide?
The IUPAC name of benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide (CID 144593101) is benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide.
What is the SMILES notation for benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide?
The canonical SMILES for benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide is O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)C(CCC(F)(F)F)CC(=O)N1C(=O)OCC1Cc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide?
The InChIKey is OHCCSHJJJCBMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O5.C6H6/c33-32(34,35)16-15-22(18-26(40)39-23(19-44-31(39)43)17-20-9-3-1-4-10-20)29(41)38-28-30(42)36-25-14-8-7-13-24(25)27(37-28)21-11-5-2-6-12-21;1-2-4-6-5-3-1/h1-14,22-23,28H,15-19H2,(H,36,42)(H,38,41);1-6H.
What are the key properties of benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide?
benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide has a molecular weight of 684.72 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-[2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-oxoethyl]-5,5,5-trifluoro-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pentanamide is sourced from PubChem (CID 144593101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).