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

C35H46F3N7O4 — CID 58864332

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

1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 58864332) has the molecular formula C35H46F3N7O4 and a molecular weight of 685.79 g/mol. Its IUPAC name is 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 58864332
• Molecular Formula: C35H46F3N7O4
• Molecular Weight: 685.79 g/mol
• Exact Mass: 685.36
• IUPAC Name: 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H](CC(O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C35H46F3N7O4/c36-35(37,38)25-8-10-26(11-9-25)39-33(48)40-30(32(47)44-20-12-27(13-21-44)42-16-4-1-5-17-42)22-31(46)43-18-14-28(15-19-43)45-23-24-6-2-3-7-29(24)41-34(45)49/h2-3,6-11,27-28,30-31,46H,1,4-5,12-23H2,(H,41,49)(H2,39,40,48)/t30-,31?/m0/s1
• InChIKey: CEYOMGYYWVIVDR-FSRLHOSWSA-N
• XLogP: 4.89
• TPSA: 120.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.79
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 58864332) is 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H](CC(O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is CEYOMGYYWVIVDR-FSRLHOSWSA-N. The full InChI is InChI=1S/C35H46F3N7O4/c36-35(37,38)25-8-10-26(11-9-25)39-33(48)40-30(32(47)44-20-12-27(13-21-44)42-16-4-1-5-17-42)22-31(46)43-18-14-28(15-19-43)45-23-24-6-2-3-7-29(24)41-34(45)49/h2-3,6-11,27-28,30-31,46H,1,4-5,12-23H2,(H,41,49)(H2,39,40,48)/t30-,31?/m0/s1.

What are the key properties of 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 685.79 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58864332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).