2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C42H46F3N5O5 — CID 58715330

IUPAC2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1cccc(C(F)(F)F)c1)(C(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C42H46F3N5O5/c1-41(38(52)46-27-30-14-11-17-32(26-30)42(43,44)45,39(53)48-24-20-33(21-25-48)47-22-9-4-10-23-47)50-34(19-18-29-12-5-2-6-13-29)36(37(50)51)49-35(28-55-40(49)54)31-15-7-3-8-16-31/h2-3,5-8,11-19,26,33-36H,4,9-10,20-25,27-28H2,1H3,(H,46,52)/b19-18+/t34-,35-,36+,41?/m1/s1
InChIKeyDTUWIKOPPSKNPS-LQFFMPFZSA-N
MW757.85 g/mol
LogP6.04
Rot. Bonds10

About 2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 58715330) has the molecular formula C42H46F3N5O5 and a molecular weight of 757.85 g/mol. Its IUPAC name is 2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID58715330
Molecular FormulaC42H46F3N5O5
Molecular Weight757.85 g/mol
Exact Mass757.35
IUPAC Name2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1cccc(C(F)(F)F)c1)(C(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C42H46F3N5O5/c1-41(38(52)46-27-30-14-11-17-32(26-30)42(43,44)45,39(53)48-24-20-33(21-25-48)47-22-9-4-10-23-47)50-34(19-18-29-12-5-2-6-13-29)36(37(50)51)49-35(28-55-40(49)54)31-15-7-3-8-16-31/h2-3,5-8,11-19,26,33-36H,4,9-10,20-25,27-28H2,1H3,(H,46,52)/b19-18+/t34-,35-,36+,41?/m1/s1
InChIKeyDTUWIKOPPSKNPS-LQFFMPFZSA-N
XLogP6.04
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.85
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 58715330) is 2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is CC(C(=O)NCc1cccc(C(F)(F)F)c1)(C(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is DTUWIKOPPSKNPS-LQFFMPFZSA-N. The full InChI is InChI=1S/C42H46F3N5O5/c1-41(38(52)46-27-30-14-11-17-32(26-30)42(43,44)45,39(53)48-24-20-33(21-25-48)47-22-9-4-10-23-47)50-34(19-18-29-12-5-2-6-13-29)36(37(50)51)49-35(28-55-40(49)54)31-15-7-3-8-16-31/h2-3,5-8,11-19,26,33-36H,4,9-10,20-25,27-28H2,1H3,(H,46,52)/b19-18+/t34-,35-,36+,41?/m1/s1.
What are the key properties of 2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 757.85 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 58715330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).