3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane

C96H118BrF14N12O2P — CID 159695701

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane (PubChem CID 159695701) has the molecular formula C96H118BrF14N12O2P and a molecular weight of 1848.93 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane
• PubChem CID: 159695701
• Molecular Formula: C96H118BrF14N12O2P
• Molecular Weight: 1848.93 g/mol
• Exact Mass: 1846.82
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane
• SMILES: C.C1COCCN1.CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.CCCCC.CCN(CC1CCCC1)c1nc2cc(F)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(Br)cn1.CCN(CC1CCCC1)c1nc2cc(F)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C35H37F7N6O.C31H29BrF7N5.C20H27P.C5H12.C4H9NO.CH4/c1-2-46(20-23-5-3-4-6-23)32-26(15-25-7-8-29(36)17-31(25)45-32)22-48(33-43-18-30(19-44-33)47-9-11-49-12-10-47)21-24-13-27(34(37,38)39)16-28(14-24)35(40,41)42;1-2-43(16-19-5-3-4-6-19)28-22(11-21-7-8-26(33)13-27(21)42-28)18-44(29-40-14-25(32)15-41-29)17-20-9-23(30(34,35)36)12-24(10-20)31(37,38)39;1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16;1-3-5-4-2;1-3-6-4-2-5-1;/h7-8,13-19,23H,2-6,9-12,20-22H2,1H3;7-15,19H,2-6,16-18H2,1H3;7-15H,1-6H3;3-5H2,1-2H3;5H,1-4H2;1H4
• InChIKey: MWYZNVYIUOAJCR-UHFFFAOYSA-N
• XLogP: 25.95
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.93
LogP ≤ 5	25.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane (CID 159695701) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane is C.C1COCCN1.CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.CCCCC.CCN(CC1CCCC1)c1nc2cc(F)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(Br)cn1.CCN(CC1CCCC1)c1nc2cc(F)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane?

The InChIKey is MWYZNVYIUOAJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F7N6O.C31H29BrF7N5.C20H27P.C5H12.C4H9NO.CH4/c1-2-46(20-23-5-3-4-6-23)32-26(15-25-7-8-29(36)17-31(25)45-32)22-48(33-43-18-30(19-44-33)47-9-11-49-12-10-47)21-24-13-27(34(37,38)39)16-28(14-24)35(40,41)42;1-2-43(16-19-5-3-4-6-19)28-22(11-21-7-8-26(33)13-27(21)42-28)18-44(29-40-14-25(32)15-41-29)17-20-9-23(30(34,35)36)12-24(10-20)31(37,38)39;1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16;1-3-5-4-2;1-3-6-4-2-5-1;/h7-8,13-19,23H,2-6,9-12,20-22H2,1H3;7-15,19H,2-6,16-18H2,1H3;7-15H,1-6H3;3-5H2,1-2H3;5H,1-4H2;1H4.

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane has a molecular weight of 1848.93 g/mol, XLogP of 25.95, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-7-fluoroquinolin-2-amine;ditert-butyl-(2-phenylphenyl)phosphane;methane;morpholine;pentane is sourced from PubChem (CID 159695701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).