N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C41H37F4N5O5S — CID 58601678

IUPACN-[3-(benzylsulfonylamino)-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)Cc3ccccc3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C41H37F4N5O5S/c1-2-55-32-17-15-31(16-18-32)50-39(48-36-13-7-6-12-33(36)40(50)52)37(20-22-47-56(53,54)27-28-9-4-3-5-10-28)49(26-30-11-8-21-46-25-30)38(51)24-29-14-19-34(35(42)23-29)41(43,44)45/h3-19,21,23,25,37,47H,2,20,22,24,26-27H2,1H3
InChIKeyOBIFIEMBHABQBT-UHFFFAOYSA-N
MW787.84 g/mol
LogP7.16
Rot. Bonds15

About N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 58601678) has the molecular formula C41H37F4N5O5S and a molecular weight of 787.84 g/mol. Its IUPAC name is N-[3-(benzylsulfonylamino)-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-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID58601678
Molecular FormulaC41H37F4N5O5S
Molecular Weight787.84 g/mol
Exact Mass787.25
IUPAC NameN-[3-(benzylsulfonylamino)-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)Cc3ccccc3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C41H37F4N5O5S/c1-2-55-32-17-15-31(16-18-32)50-39(48-36-13-7-6-12-33(36)40(50)52)37(20-22-47-56(53,54)27-28-9-4-3-5-10-28)49(26-30-11-8-21-46-25-30)38(51)24-29-14-19-34(35(42)23-29)41(43,44)45/h3-19,21,23,25,37,47H,2,20,22,24,26-27H2,1H3
InChIKeyOBIFIEMBHABQBT-UHFFFAOYSA-N
XLogP7.16
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.84
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylsulfonylamino)-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-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 58601678) is N-[3-(benzylsulfonylamino)-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-(benzylsulfonylamino)-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-(benzylsulfonylamino)-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)Cc3ccccc3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is OBIFIEMBHABQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F4N5O5S/c1-2-55-32-17-15-31(16-18-32)50-39(48-36-13-7-6-12-33(36)40(50)52)37(20-22-47-56(53,54)27-28-9-4-3-5-10-28)49(26-30-11-8-21-46-25-30)38(51)24-29-14-19-34(35(42)23-29)41(43,44)45/h3-19,21,23,25,37,47H,2,20,22,24,26-27H2,1H3.
What are the key properties of N-[3-(benzylsulfonylamino)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[3-(benzylsulfonylamino)-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 787.84 g/mol, XLogP of 7.16, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylsulfonylamino)-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 58601678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).