1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate

C107H136ClF6N21O14 — CID 158076220

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate (PubChem CID 158076220) has the molecular formula C107H136ClF6N21O14 and a molecular weight of 2089.84 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 158076220
• Molecular Formula: C107H136ClF6N21O14
• Molecular Weight: 2089.84 g/mol
• Exact Mass: 2088.02
• IUPAC Name: 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1ccc(F)c(F)c1F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C38H51N7O6.C35H43ClF3N7O4.C34H42F3N7O4/c1-51-36(48)33(24-27-10-4-2-5-11-27)40-37(49)39-32(35(47)44-22-14-29(15-23-44)42-18-8-3-9-19-42)25-34(46)43-20-16-30(17-21-43)45-26-28-12-6-7-13-31(28)41-38(45)50;36-27-9-8-24(35(37,38)39)20-29(27)40-33(49)41-30(32(48)45-18-10-25(11-19-45)43-14-4-1-5-15-43)21-31(47)44-16-12-26(13-17-44)46-22-23-6-2-3-7-28(23)42-34(46)50;35-25-8-9-27(31(37)30(25)36)38-33(47)39-28(32(46)43-18-10-23(11-19-43)41-14-4-1-5-15-41)20-29(45)42-16-12-24(13-17-42)44-21-22-6-2-3-7-26(22)40-34(44)48/h2,4-7,10-13,29-30,32-33H,3,8-9,14-26H2,1H3,(H,41,50)(H2,39,40,49);2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,42,50)(H2,40,41,49);2-3,6-9,23-24,28H,1,4-5,10-21H2,(H,40,48)(H2,38,39,47)/t32-,33+;30-;28-/m000/s1
• InChIKey: FMKCHZCNFQLTPO-XYGAUNNSSA-N
• XLogP: 13.60
• TPSA: 378.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2089.84
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate (CID 158076220) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate?

The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1cc(C(F)(F)F)ccc1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1ccc(F)c(F)c1F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate?

The InChIKey is FMKCHZCNFQLTPO-XYGAUNNSSA-N. The full InChI is InChI=1S/C38H51N7O6.C35H43ClF3N7O4.C34H42F3N7O4/c1-51-36(48)33(24-27-10-4-2-5-11-27)40-37(49)39-32(35(47)44-22-14-29(15-23-44)42-18-8-3-9-19-42)25-34(46)43-20-16-30(17-21-43)45-26-28-12-6-7-13-31(28)41-38(45)50;36-27-9-8-24(35(37,38)39)20-29(27)40-33(49)41-30(32(48)45-18-10-25(11-19-45)43-14-4-1-5-15-43)21-31(47)44-16-12-26(13-17-44)46-22-23-6-2-3-7-28(23)42-34(46)50;35-25-8-9-27(31(37)30(25)36)38-33(47)39-28(32(46)43-18-10-23(11-19-43)41-14-4-1-5-15-41)20-29(45)42-16-12-24(13-17-42)44-21-22-6-2-3-7-26(22)40-34(44)48/h2,4-7,10-13,29-30,32-33H,3,8-9,14-26H2,1H3,(H,41,50)(H2,39,40,49);2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,42,50)(H2,40,41,49);2-3,6-9,23-24,28H,1,4-5,10-21H2,(H,40,48)(H2,38,39,47)/t32-,33+;30-;28-/m000/s1.

What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate?

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate has a molecular weight of 2089.84 g/mol, XLogP of 13.60, 24 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(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]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-(2,3,4-trifluorophenyl)urea;methyl (2R)-2-[[(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]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 158076220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).