4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide

C35H28F3N5O5 — CID 53327888

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@@]4(C)CN(c5ccc(-c6ccccc6OC(F)(F)F)cn5)C(=O)O4)cc3)oc12
InChIInChI=1S/C35H28F3N5O5/c1-20(2)26-14-21(16-39)15-27-30(26)46-32(42-27)23-10-8-22(9-11-23)31(44)41-18-34(3)19-43(33(45)48-34)29-13-12-24(17-40-29)25-6-4-5-7-28(25)47-35(36,37)38/h4-15,17,20H,18-19H2,1-3H3,(H,41,44)/t34-/m0/s1
InChIKeyUGWNBYVDMSHMDF-UMSFTDKQSA-N
MW655.63 g/mol
LogP7.60
Rot. Bonds8

About 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide (PubChem CID 53327888) has the molecular formula C35H28F3N5O5 and a molecular weight of 655.63 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide
PubChem CID53327888
Molecular FormulaC35H28F3N5O5
Molecular Weight655.63 g/mol
Exact Mass655.20
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@@]4(C)CN(c5ccc(-c6ccccc6OC(F)(F)F)cn5)C(=O)O4)cc3)oc12
InChIInChI=1S/C35H28F3N5O5/c1-20(2)26-14-21(16-39)15-27-30(26)46-32(42-27)23-10-8-22(9-11-23)31(44)41-18-34(3)19-43(33(45)48-34)29-13-12-24(17-40-29)25-6-4-5-7-28(25)47-35(36,37)38/h4-15,17,20H,18-19H2,1-3H3,(H,41,44)/t34-/m0/s1
InChIKeyUGWNBYVDMSHMDF-UMSFTDKQSA-N
XLogP7.60
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.63
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide?
The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide (CID 53327888) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide?
The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NC[C@@]4(C)CN(c5ccc(-c6ccccc6OC(F)(F)F)cn5)C(=O)O4)cc3)oc12.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide?
The InChIKey is UGWNBYVDMSHMDF-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H28F3N5O5/c1-20(2)26-14-21(16-39)15-27-30(26)46-32(42-27)23-10-8-22(9-11-23)31(44)41-18-34(3)19-43(33(45)48-34)29-13-12-24(17-40-29)25-6-4-5-7-28(25)47-35(36,37)38/h4-15,17,20H,18-19H2,1-3H3,(H,41,44)/t34-/m0/s1.
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide has a molecular weight of 655.63 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[(5S)-5-methyl-2-oxo-3-[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]-1,3-oxazolidin-5-yl]methyl]benzamide is sourced from PubChem (CID 53327888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).