1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C36H46F3N7O5 — CID 162569302

IUPAC1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1OC(F)(F)F)N[C@@H](CCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C36H46F3N7O5/c37-36(38,39)51-31-11-5-4-10-29(31)40-34(49)41-30(33(48)45-22-14-26(15-23-45)43-18-6-1-7-19-43)12-13-32(47)44-20-16-27(17-21-44)46-24-25-8-2-3-9-28(25)42-35(46)50/h2-5,8-11,26-27,30H,1,6-7,12-24H2,(H,42,50)(H2,40,41,49)/t30-/m0/s1
InChIKeyRFPMXJLEFXBKRC-PMERELPUSA-N
MW713.80 g/mol
LogP5.37
Rot. Bonds9

About 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 162569302) has the molecular formula C36H46F3N7O5 and a molecular weight of 713.80 g/mol. Its IUPAC name is 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID162569302
Molecular FormulaC36H46F3N7O5
Molecular Weight713.80 g/mol
Exact Mass713.35
IUPAC Name1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1OC(F)(F)F)N[C@@H](CCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C36H46F3N7O5/c37-36(38,39)51-31-11-5-4-10-29(31)40-34(49)41-30(33(48)45-22-14-26(15-23-45)43-18-6-1-7-19-43)12-13-32(47)44-20-16-27(17-21-44)46-24-25-8-2-3-9-28(25)42-35(46)50/h2-5,8-11,26-27,30H,1,6-7,12-24H2,(H,42,50)(H2,40,41,49)/t30-/m0/s1
InChIKeyRFPMXJLEFXBKRC-PMERELPUSA-N
XLogP5.37
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.80
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 162569302) is 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccccc1OC(F)(F)F)N[C@@H](CCC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is RFPMXJLEFXBKRC-PMERELPUSA-N. The full InChI is InChI=1S/C36H46F3N7O5/c37-36(38,39)51-31-11-5-4-10-29(31)40-34(49)41-30(33(48)45-22-14-26(15-23-45)43-18-6-1-7-19-43)12-13-32(47)44-20-16-27(17-21-44)46-24-25-8-2-3-9-28(25)42-35(46)50/h2-5,8-11,26-27,30H,1,6-7,12-24H2,(H,42,50)(H2,40,41,49)/t30-/m0/s1.
What are the key properties of 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 713.80 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,5-dioxo-5-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)pentan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 162569302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).