1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C35H44F3N7O5 — CID 58864237

IUPAC1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1OC(F)(F)F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C35H44F3N7O5/c36-35(37,38)50-30-11-5-4-10-28(30)39-33(48)40-29(32(47)44-20-12-25(13-21-44)42-16-6-1-7-17-42)22-31(46)43-18-14-26(15-19-43)45-23-24-8-2-3-9-27(24)41-34(45)49/h2-5,8-11,25-26,29H,1,6-7,12-23H2,(H,41,49)(H2,39,40,48)/t29-/m0/s1
InChIKeyZCAYRJRUEBJEME-LJAQVGFWSA-N
MW699.78 g/mol
LogP4.98
Rot. Bonds8

About 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 58864237) has the molecular formula C35H44F3N7O5 and a molecular weight of 699.78 g/mol. Its IUPAC name is 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID58864237
Molecular FormulaC35H44F3N7O5
Molecular Weight699.78 g/mol
Exact Mass699.34
IUPAC Name1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1OC(F)(F)F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C35H44F3N7O5/c36-35(37,38)50-30-11-5-4-10-28(30)39-33(48)40-29(32(47)44-20-12-25(13-21-44)42-16-6-1-7-17-42)22-31(46)43-18-14-26(15-19-43)45-23-24-8-2-3-9-27(24)41-34(45)49/h2-5,8-11,25-26,29H,1,6-7,12-23H2,(H,41,49)(H2,39,40,48)/t29-/m0/s1
InChIKeyZCAYRJRUEBJEME-LJAQVGFWSA-N
XLogP4.98
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.78
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 58864237) is 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccccc1OC(F)(F)F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZCAYRJRUEBJEME-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H44F3N7O5/c36-35(37,38)50-30-11-5-4-10-28(30)39-33(48)40-29(32(47)44-20-12-25(13-21-44)42-16-6-1-7-17-42)22-31(46)43-18-14-26(15-19-43)45-23-24-8-2-3-9-27(24)41-34(45)49/h2-5,8-11,25-26,29H,1,6-7,12-23H2,(H,41,49)(H2,39,40,48)/t29-/m0/s1.
What are the key properties of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 699.78 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 58864237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).