N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C39H36F4N6O6S — CID 11578656

IUPACN-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNS(=O)(=O)c3c(C)noc3C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H36F4N6O6S/c1-4-54-29-14-12-28(13-15-29)49-37(46-33-10-6-5-9-30(33)38(49)51)34(17-19-45-56(52,53)36-24(2)47-55-25(36)3)48(23-27-8-7-18-44-22-27)35(50)21-26-11-16-31(32(40)20-26)39(41,42)43/h5-16,18,20,22,34,45H,4,17,19,21,23H2,1-3H3
InChIKeyWVKVZBPUAYELMR-UHFFFAOYSA-N
MW792.81 g/mol
LogP6.62
Rot. Bonds14

About N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 11578656) has the molecular formula C39H36F4N6O6S and a molecular weight of 792.81 g/mol. Its IUPAC name is N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID11578656
Molecular FormulaC39H36F4N6O6S
Molecular Weight792.81 g/mol
Exact Mass792.24
IUPAC NameN-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNS(=O)(=O)c3c(C)noc3C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H36F4N6O6S/c1-4-54-29-14-12-28(13-15-29)49-37(46-33-10-6-5-9-30(33)38(49)51)34(17-19-45-56(52,53)36-24(2)47-55-25(36)3)48(23-27-8-7-18-44-22-27)35(50)21-26-11-16-31(32(40)20-26)39(41,42)43/h5-16,18,20,22,34,45H,4,17,19,21,23H2,1-3H3
InChIKeyWVKVZBPUAYELMR-UHFFFAOYSA-N
XLogP6.62
TPSA149.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.81
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 11578656) is N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3c(C)noc3C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is WVKVZBPUAYELMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F4N6O6S/c1-4-54-29-14-12-28(13-15-29)49-37(46-33-10-6-5-9-30(33)38(49)51)34(17-19-45-56(52,53)36-24(2)47-55-25(36)3)48(23-27-8-7-18-44-22-27)35(50)21-26-11-16-31(32(40)20-26)39(41,42)43/h5-16,18,20,22,34,45H,4,17,19,21,23H2,1-3H3.
What are the key properties of N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 792.81 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 11578656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).