7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide)

C76H103BrClF18N19O14S5 — CID 163938323

About 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide)

7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide) (PubChem CID 163938323) has the molecular formula C76H103BrClF18N19O14S5 and a molecular weight of 2124.43 g/mol. Its IUPAC name is 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide).

Molecular Properties

• Compound Name: 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide)
• PubChem CID: 163938323
• Molecular Formula: C76H103BrClF18N19O14S5
• Molecular Weight: 2124.43 g/mol
• Exact Mass: 2121.51
• IUPAC Name: 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide)
• SMILES: CC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(=O)(=O)C(F)(F)F)C1.Fc1cc2c(Cl)ncnc2cc1Br.N#Cc1cc2ncnc(N3CCCC(CNS(=O)(=O)C(F)(F)F)C3)c2cc1F.O=S(=O)(NCC1CCCN(c2ncnc3ccc(F)cc23)C1)C(F)(F)F.O=S(=O)(NCC1CCCNC1)C(F)(F)F.O=S(=O)(NCC1CCCNC1)C(F)(F)F
• InChI: InChI=1S/C16H15F4N5O2S.C15H16F4N4O2S.C12H21F3N2O4S.C11H22N2O2.C8H3BrClFN2.2C7H13F3N2O2S/c17-13-5-12-14(4-11(13)6-21)22-9-23-15(12)25-3-1-2-10(8-25)7-24-28(26,27)16(18,19)20;16-11-3-4-13-12(6-11)14(21-9-20-13)23-5-1-2-10(8-23)7-22-26(24,25)15(17,18)19;1-11(2,3)21-10(18)17-6-4-5-9(8-17)7-16-22(19,20)12(13,14)15;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;9-5-2-7-4(1-6(5)11)8(10)13-3-12-7;2*8-7(9,10)15(13,14)12-5-6-2-1-3-11-4-6/h4-5,9-10,24H,1-3,7-8H2;3-4,6,9-10,22H,1-2,5,7-8H2;9,16H,4-8H2,1-3H3;9H,4-8,12H2,1-3H3;1-3H;2*6,11-12H,1-5H2
• InChIKey: ROTHHKAUZRNDMN-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 447.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2124.43
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide)?

The IUPAC name of 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide) (CID 163938323) is 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide).

What is the SMILES notation for 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide)?

The canonical SMILES for 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide) is CC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(=O)(=O)C(F)(F)F)C1.Fc1cc2c(Cl)ncnc2cc1Br.N#Cc1cc2ncnc(N3CCCC(CNS(=O)(=O)C(F)(F)F)C3)c2cc1F.O=S(=O)(NCC1CCCN(c2ncnc3ccc(F)cc23)C1)C(F)(F)F.O=S(=O)(NCC1CCCNC1)C(F)(F)F.O=S(=O)(NCC1CCCNC1)C(F)(F)F.

What is the InChIKey of 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide)?

The InChIKey is ROTHHKAUZRNDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N5O2S.C15H16F4N4O2S.C12H21F3N2O4S.C11H22N2O2.C8H3BrClFN2.2C7H13F3N2O2S/c17-13-5-12-14(4-11(13)6-21)22-9-23-15(12)25-3-1-2-10(8-25)7-24-28(26,27)16(18,19)20;16-11-3-4-13-12(6-11)14(21-9-20-13)23-5-1-2-10(8-23)7-22-26(24,25)15(17,18)19;1-11(2,3)21-10(18)17-6-4-5-9(8-17)7-16-22(19,20)12(13,14)15;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;9-5-2-7-4(1-6(5)11)8(10)13-3-12-7;2*8-7(9,10)15(13,14)12-5-6-2-1-3-11-4-6/h4-5,9-10,24H,1-3,7-8H2;3-4,6,9-10,22H,1-2,5,7-8H2;9,16H,4-8H2,1-3H3;9H,4-8,12H2,1-3H3;1-3H;2*6,11-12H,1-5H2.

What are the key properties of 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide)?

7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide) has a molecular weight of 2124.43 g/mol, XLogP of 12.42, 18 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide) is sourced from PubChem (CID 163938323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).