4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide)

C113H108F20N20O6S — CID 158242917

About 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide)

4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide) (PubChem CID 158242917) has the molecular formula C113H108F20N20O6S and a molecular weight of 2254.27 g/mol. Its IUPAC name is 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide).

Molecular Properties

• Compound Name: 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide)
• PubChem CID: 158242917
• Molecular Formula: C113H108F20N20O6S
• Molecular Weight: 2254.27 g/mol
• Exact Mass: 2252.82
• IUPAC Name: 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide)
• SMILES: CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CC(C(F)(F)F)N1.CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CC(C(F)(F)F)N1.CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CC(C(F)(F)F)N1.CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CC(C(F)(F)F)N1.C[C@@H]1CN(Cc2ccc3c(-c4cnc(CF)s4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1
• InChI: InChI=1S/4C23H22F4N4O.C21H20F4N4O2S/c4*1-13-10-31(12-21(29-13)23(25,26)27)11-14-2-7-17-18(15-3-5-16(24)6-4-15)9-20(22(28)32)30-19(17)8-14;1-11-8-29(10-18(31-11)21(23,24)25)9-12-2-3-13-14(17-7-27-19(6-22)32-17)5-16(20(26)30)28-15(13)4-12/h4*2-9,13,21,29H,10-12H2,1H3,(H2,28,32);2-5,7,11,18H,6,8-10H2,1H3,(H2,26,30)/t;;;;11-,18-/m....1/s1
• InChIKey: GFTNSMMDCGXNKG-CVVYDHGKSA-N
• XLogP: 19.54
• TPSA: 366.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.27
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide)?

The IUPAC name of 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide) (CID 158242917) is 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide).

What is the SMILES notation for 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide)?

The canonical SMILES for 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide) is CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CC(C(F)(F)F)N1.CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CC(C(F)(F)F)N1.CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CC(C(F)(F)F)N1.CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CC(C(F)(F)F)N1.C[C@@H]1CN(Cc2ccc3c(-c4cnc(CF)s4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1.

What is the InChIKey of 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide)?

The InChIKey is GFTNSMMDCGXNKG-CVVYDHGKSA-N. The full InChI is InChI=1S/4C23H22F4N4O.C21H20F4N4O2S/c4*1-13-10-31(12-21(29-13)23(25,26)27)11-14-2-7-17-18(15-3-5-16(24)6-4-15)9-20(22(28)32)30-19(17)8-14;1-11-8-29(10-18(31-11)21(23,24)25)9-12-2-3-13-14(17-7-27-19(6-22)32-17)5-16(20(26)30)28-15(13)4-12/h4*2-9,13,21,29H,10-12H2,1H3,(H2,28,32);2-5,7,11,18H,6,8-10H2,1H3,(H2,26,30)/t;;;;11-,18-/m....1/s1.

What are the key properties of 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide)?

4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide) has a molecular weight of 2254.27 g/mol, XLogP of 19.54, 21 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(fluoromethyl)-1,3-thiazol-5-yl]-7-[[(2R,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide;tetrakis(4-(4-fluorophenyl)-7-[[3-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]quinoline-2-carboxamide) is sourced from PubChem (CID 158242917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).