2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide

C105H133ClF4N18O13 — CID 160875081

About 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide

2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide (PubChem CID 160875081) has the molecular formula C105H133ClF4N18O13 and a molecular weight of 1966.78 g/mol. Its IUPAC name is 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide
• PubChem CID: 160875081
• Molecular Formula: C105H133ClF4N18O13
• Molecular Weight: 1966.78 g/mol
• Exact Mass: 1964.99
• IUPAC Name: 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide
• SMILES: Cc1cc(F)cc(C(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c1.Cc1cccc(C(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c1Cl.O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C35H45ClN6O4.C35H43F3N6O5.C35H45FN6O4/c1-24-8-7-10-28(32(24)36)33(44)37-30(34(45)41-20-12-26(13-21-41)39-16-5-2-6-17-39)22-31(43)40-18-14-27(15-19-40)42-23-25-9-3-4-11-29(25)38-35(42)46;36-35(37,38)49-28-9-6-8-24(21-28)32(46)39-30(33(47)43-19-11-26(12-20-43)41-15-4-1-5-16-41)22-31(45)42-17-13-27(14-18-42)44-23-25-7-2-3-10-29(25)40-34(44)48;1-24-19-26(21-27(36)20-24)33(44)37-31(34(45)41-17-9-28(10-18-41)39-13-5-2-6-14-39)22-32(43)40-15-11-29(12-16-40)42-23-25-7-3-4-8-30(25)38-35(42)46/h3-4,7-11,26-27,30H,2,5-6,12-23H2,1H3,(H,37,44)(H,38,46);2-3,6-10,21,26-27,30H,1,4-5,11-20,22-23H2,(H,39,46)(H,40,48);3-4,7-8,19-21,28-29,31H,2,5-6,9-18,22-23H2,1H3,(H,37,44)(H,38,46)/t2*30-;31-/m000/s1
• InChIKey: SMHAHXCAGLWWKR-GQMBWDHPSA-N
• XLogP: 13.38
• TPSA: 325.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1966.78
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide?

The IUPAC name of 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide (CID 160875081) is 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide.

What is the SMILES notation for 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide?

The canonical SMILES for 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide is Cc1cc(F)cc(C(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c1.Cc1cccc(C(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c1Cl.O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide?

The InChIKey is SMHAHXCAGLWWKR-GQMBWDHPSA-N. The full InChI is InChI=1S/C35H45ClN6O4.C35H43F3N6O5.C35H45FN6O4/c1-24-8-7-10-28(32(24)36)33(44)37-30(34(45)41-20-12-26(13-21-41)39-16-5-2-6-17-39)22-31(43)40-18-14-27(15-19-40)42-23-25-9-3-4-11-29(25)38-35(42)46;36-35(37,38)49-28-9-6-8-24(21-28)32(46)39-30(33(47)43-19-11-26(12-20-43)41-15-4-1-5-16-41)22-31(45)42-17-13-27(14-18-42)44-23-25-7-2-3-10-29(25)40-34(44)48;1-24-19-26(21-27(36)20-24)33(44)37-31(34(45)41-17-9-28(10-18-41)39-13-5-2-6-14-39)22-32(43)40-15-11-29(12-16-40)42-23-25-7-3-4-8-30(25)38-35(42)46/h3-4,7-11,26-27,30H,2,5-6,12-23H2,1H3,(H,37,44)(H,38,46);2-3,6-10,21,26-27,30H,1,4-5,11-20,22-23H2,(H,39,46)(H,40,48);3-4,7-8,19-21,28-29,31H,2,5-6,9-18,22-23H2,1H3,(H,37,44)(H,38,46)/t2*30-;31-/m000/s1.

What are the key properties of 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide?

2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide has a molecular weight of 1966.78 g/mol, XLogP of 13.38, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(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-methylbenzamide;N-[(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-fluoro-5-methylbenzamide;N-[(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-(trifluoromethoxy)benzamide is sourced from PubChem (CID 160875081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).