N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

C39H46F4N6O4 — CID 11549461

IUPACN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNC3CCNCC3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H46F4N6O4/c1-2-53-30-10-8-29(9-11-30)49-37(46-34-6-4-3-5-31(34)38(49)51)35(15-18-45-28-13-16-44-17-14-28)48(20-19-47-21-23-52-24-22-47)36(50)26-27-7-12-32(33(40)25-27)39(41,42)43/h3-12,25,28,35,44-45H,2,13-24,26H2,1H3
InChIKeyRENKTVNXTKDDKC-UHFFFAOYSA-N
MW738.83 g/mol
LogP5.12
Rot. Bonds14

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 11549461) has the molecular formula C39H46F4N6O4 and a molecular weight of 738.83 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID11549461
Molecular FormulaC39H46F4N6O4
Molecular Weight738.83 g/mol
Exact Mass738.35
IUPAC NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNC3CCNCC3)N(CCN3CCOCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H46F4N6O4/c1-2-53-30-10-8-29(9-11-30)49-37(46-34-6-4-3-5-31(34)38(49)51)35(15-18-45-28-13-16-44-17-14-28)48(20-19-47-21-23-52-24-22-47)36(50)26-27-7-12-32(33(40)25-27)39(41,42)43/h3-12,25,28,35,44-45H,2,13-24,26H2,1H3
InChIKeyRENKTVNXTKDDKC-UHFFFAOYSA-N
XLogP5.12
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.83
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide (CID 11549461) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is CCOc1ccc(-n2c(C(CCNC3CCNCC3)N(CCN3CCOCC3)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-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is RENKTVNXTKDDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F4N6O4/c1-2-53-30-10-8-29(9-11-30)49-37(46-34-6-4-3-5-31(34)38(49)51)35(15-18-45-28-13-16-44-17-14-28)48(20-19-47-21-23-52-24-22-47)36(50)26-27-7-12-32(33(40)25-27)39(41,42)43/h3-12,25,28,35,44-45H,2,13-24,26H2,1H3.
What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide?
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 738.83 g/mol, XLogP of 5.12, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(piperidin-4-ylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 11549461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).