cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol

C85H96F20N18O5 — CID 157415405

About cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol

cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 157415405) has the molecular formula C85H96F20N18O5 and a molecular weight of 1829.78 g/mol. Its IUPAC name is cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol
• PubChem CID: 157415405
• Molecular Formula: C85H96F20N18O5
• Molecular Weight: 1829.78 g/mol
• Exact Mass: 1828.75
• IUPAC Name: cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol
• SMILES: CC(F)(F)c1ccncc1CCc1ncc(C(F)(F)F)c(N[C@@H]2C[C@@H](O)C2(C)C)n1.CC1(C)C[C@H](Nc2nc(NCc3cccnc3C(F)(F)F)ncc2C(F)(F)F)CC[C@@H]1O.CC1(C)[C@@H](CO)C[C@H]1Nc1nc(NCc2ccccc2C(F)(F)F)ncc1C(F)(F)F.Cc1ccc(Oc2ncccc2CNc2ncc(C(F)(F)F)c(NC3CCC(C)(O)CC3)n2)cc1
• InChI: InChI=1S/C25H28F3N5O2.C20H23F6N5O.C20H22F6N4O.C20H23F5N4O/c1-16-5-7-19(8-6-16)35-22-17(4-3-13-29-22)14-30-23-31-15-20(25(26,27)28)21(33-23)32-18-9-11-24(2,34)12-10-18;1-18(2)8-12(5-6-14(18)32)30-16-13(19(21,22)23)10-29-17(31-16)28-9-11-4-3-7-27-15(11)20(24,25)26;1-18(2)12(10-31)7-15(18)29-16-14(20(24,25)26)9-28-17(30-16)27-8-11-5-3-4-6-13(11)19(21,22)23;1-18(2)14(8-15(18)30)28-17-13(20(23,24)25)10-27-16(29-17)5-4-11-9-26-7-6-12(11)19(3,21)22/h3-8,13,15,18,34H,9-12,14H2,1-2H3,(H2,30,31,32,33);3-4,7,10,12,14,32H,5-6,8-9H2,1-2H3,(H2,28,29,30,31);3-6,9,12,15,31H,7-8,10H2,1-2H3,(H2,27,28,29,30);6-7,9-10,14-15,30H,4-5,8H2,1-3H3,(H,27,28,29)/t;12-,14+;12-,15-;14-,15-/m.111/s1
• InChIKey: BOUBYJCBLYMLQM-LYRFQFIDSA-N
• XLogP: 19.89
• TPSA: 316.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1829.78
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol?

The IUPAC name of cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol (CID 157415405) is cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol.

What is the SMILES notation for cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol?

The canonical SMILES for cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol is CC(F)(F)c1ccncc1CCc1ncc(C(F)(F)F)c(N[C@@H]2C[C@@H](O)C2(C)C)n1.CC1(C)C[C@H](Nc2nc(NCc3cccnc3C(F)(F)F)ncc2C(F)(F)F)CC[C@@H]1O.CC1(C)[C@@H](CO)C[C@H]1Nc1nc(NCc2ccccc2C(F)(F)F)ncc1C(F)(F)F.Cc1ccc(Oc2ncccc2CNc2ncc(C(F)(F)F)c(NC3CCC(C)(O)CC3)n2)cc1.

What is the InChIKey of cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol?

The InChIKey is BOUBYJCBLYMLQM-LYRFQFIDSA-N. The full InChI is InChI=1S/C25H28F3N5O2.C20H23F6N5O.C20H22F6N4O.C20H23F5N4O/c1-16-5-7-19(8-6-16)35-22-17(4-3-13-29-22)14-30-23-31-15-20(25(26,27)28)21(33-23)32-18-9-11-24(2,34)12-10-18;1-18(2)8-12(5-6-14(18)32)30-16-13(19(21,22)23)10-29-17(31-16)28-9-11-4-3-7-27-15(11)20(24,25)26;1-18(2)12(10-31)7-15(18)29-16-14(20(24,25)26)9-28-17(30-16)27-8-11-5-3-4-6-13(11)19(21,22)23;1-18(2)14(8-15(18)30)28-17-13(20(23,24)25)10-27-16(29-17)5-4-11-9-26-7-6-12(11)19(3,21)22/h3-8,13,15,18,34H,9-12,14H2,1-2H3,(H2,30,31,32,33);3-4,7,10,12,14,32H,5-6,8-9H2,1-2H3,(H2,28,29,30,31);3-6,9,12,15,31H,7-8,10H2,1-2H3,(H2,27,28,29,30);6-7,9-10,14-15,30H,4-5,8H2,1-3H3,(H,27,28,29)/t;12-,14+;12-,15-;14-,15-/m.111/s1.

What are the key properties of cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol?

cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 1829.78 g/mol, XLogP of 19.89, 24 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-2,2-dimethyl-4-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]cyclohexan-1-ol;[(1S,3R)-2,2-dimethyl-3-[[5-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]cyclobutyl]methanol;1-methyl-4-[[2-[[2-(4-methylphenoxy)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol;trans-(1R,3R)-3-[[2-[2-[4-(1,1-difluoroethyl)-3-pyridinyl]ethyl]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 157415405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).