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

C41H36F4N6O4 — CID 11679356

IUPACN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNC(=O)Nc3ccccc3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C41H36F4N6O4/c1-2-55-31-17-15-30(16-18-31)51-38(49-35-13-7-6-12-32(35)39(51)53)36(20-22-47-40(54)48-29-10-4-3-5-11-29)50(26-28-9-8-21-46-25-28)37(52)24-27-14-19-33(34(42)23-27)41(43,44)45/h3-19,21,23,25,36H,2,20,22,24,26H2,1H3,(H2,47,48,54)
InChIKeyUIQXYATWVZALTF-UHFFFAOYSA-N
MW752.77 g/mol
LogP7.86
Rot. Bonds13

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

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 11679356) has the molecular formula C41H36F4N6O4 and a molecular weight of 752.77 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID11679356
Molecular FormulaC41H36F4N6O4
Molecular Weight752.77 g/mol
Exact Mass752.27
IUPAC NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNC(=O)Nc3ccccc3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C41H36F4N6O4/c1-2-55-31-17-15-30(16-18-31)51-38(49-35-13-7-6-12-32(35)39(51)53)36(20-22-47-40(54)48-29-10-4-3-5-11-29)50(26-28-9-8-21-46-25-28)37(52)24-27-14-19-33(34(42)23-27)41(43,44)45/h3-19,21,23,25,36H,2,20,22,24,26H2,1H3,(H2,47,48,54)
InChIKeyUIQXYATWVZALTF-UHFFFAOYSA-N
XLogP7.86
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.77
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 11679356) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c(C(CCNC(=O)Nc3ccccc3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is UIQXYATWVZALTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F4N6O4/c1-2-55-31-17-15-30(16-18-31)51-38(49-35-13-7-6-12-32(35)39(51)53)36(20-22-47-40(54)48-29-10-4-3-5-11-29)50(26-28-9-8-21-46-25-28)37(52)24-27-14-19-33(34(42)23-27)41(43,44)45/h3-19,21,23,25,36H,2,20,22,24,26H2,1H3,(H2,47,48,54).
What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 752.77 g/mol, XLogP of 7.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(phenylcarbamoylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 11679356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).