N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid

C51H41F21N8O6S — CID 158008123

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid
SMILESFC(F)(F)c1cc(CN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C50H40F18N8O3.CHF3O3S/c51-45(52,53)33-1-3-41(31(17-33)27-75(43-69-21-39(22-70-43)73-5-9-77-10-6-73)25-29-13-35(47(57,58)59)19-36(14-29)48(60,61)62)79-42-4-2-34(46(54,55)56)18-32(42)28-76(44-71-23-40(24-72-44)74-7-11-78-12-8-74)26-30-15-37(49(63,64)65)20-38(16-30)50(66,67)68;2-1(3,4)8(5,6)7/h1-4,13-24H,5-12,25-28H2;(H,5,6,7)
InChIKeyFENWDECAEXHIJO-UHFFFAOYSA-N
MW1292.96 g/mol
LogP13.65
Rot. Bonds14

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid (PubChem CID 158008123) has the molecular formula C51H41F21N8O6S and a molecular weight of 1292.96 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid
PubChem CID158008123
Molecular FormulaC51H41F21N8O6S
Molecular Weight1292.96 g/mol
Exact Mass1292.25
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid
SMILESFC(F)(F)c1cc(CN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C50H40F18N8O3.CHF3O3S/c51-45(52,53)33-1-3-41(31(17-33)27-75(43-69-21-39(22-70-43)73-5-9-77-10-6-73)25-29-13-35(47(57,58)59)19-36(14-29)48(60,61)62)79-42-4-2-34(46(54,55)56)18-32(42)28-76(44-71-23-40(24-72-44)74-7-11-78-12-8-74)26-30-15-37(49(63,64)65)20-38(16-30)50(66,67)68;2-1(3,4)8(5,6)7/h1-4,13-24H,5-12,25-28H2;(H,5,6,7)
InChIKeyFENWDECAEXHIJO-UHFFFAOYSA-N
XLogP13.65
TPSA146.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.96
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
CID 134145995
(2-Benzyloxy-5-trifluoromethyl-benzyl)-(3,5-bis-trifluoromethyl-benzyl)-(5-morpholin-4-yl-pyrimidin-2-yl)-amine
CID 86626833
Ethyl 4-(2-{[(3,5-bis-trifluoromethyl-benzyl)-(5-morpholin-4-yl-pyrimidin-2-yl)-amino]-methyl}-4-trifluoromethyl-phenoxy)-butyrate
CID 86626835
4-(2-{[(3,5-Bis-trifluoromethyl-benzyl)-(5-morpholin-4-yl-pyrimidin-2-yl)-amino]-methyl}-4-trifluoromethyl-phenoxy)-butyric acid
CID 86626836
Trifluoromethanesulfonic acid 2-{[(3,5-bis-trifluoromethyl-benzyl)-(5-morpholin-4-yl-pyrimidin-2-yl)-amino]-methyl}-4-trifluoromethyl-phenyl ester
CID 86626837
(2'-Benzyloxy-4-trifluoromethyl-biphenyl-2-ylmethyl)-(3,5-bis-trifluoromethyl-benzyl)-(5-morpholin-4-yl-pyrimidin-2-yl)-amine
CID 86626864
(3-Fluoro-5-trifluoromethyl-benzyl)-(5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-ylmethyl)-(5-morpholin-4-yl-pyrimidin-2-yl)-amine
CID 86626895
(3-Benzyloxy-5-trifluoromethyl-benzyl)-(5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-ylmethyl)-(5-morpholin-4-yl-pyrimidin-2-yl)-amine
CID 86626896
(4-Benzyloxy-5'-isopropyl-2'-methoxy-biphenyl-2-ylmethyl)-(3,5-bis-trifluoromethyl-benzyl)-(5-morpholin-4-yl-pyrimidin-2-yl)-amine
CID 86626928
2-[4-[2-(4-Fluorophenoxy)-2-phenylethyl]piperazin-1-yl]pyrimidine;[2-[4-[2-(4-methylphenoxy)-2-phenylethyl]piperazin-1-yl]phenyl]methanol;bis(1-[2-(4-methylphenoxy)-2-phenylethyl]-4-[3-(trifluoromethyl)phenyl]piperazine)
CID 123162547
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[1-ethyl-4-(2-methoxy-5-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
CID 141495659
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-3,4-dihydronaphthalen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
CID 141495692

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid (CID 158008123) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid is FC(F)(F)c1cc(CN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid?
The InChIKey is FENWDECAEXHIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40F18N8O3.CHF3O3S/c51-45(52,53)33-1-3-41(31(17-33)27-75(43-69-21-39(22-70-43)73-5-9-77-10-6-73)25-29-13-35(47(57,58)59)19-36(14-29)48(60,61)62)79-42-4-2-34(46(54,55)56)18-32(42)28-76(44-71-23-40(24-72-44)74-7-11-78-12-8-74)26-30-15-37(49(63,64)65)20-38(16-30)50(66,67)68;2-1(3,4)8(5,6)7/h1-4,13-24H,5-12,25-28H2;(H,5,6,7).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid has a molecular weight of 1292.96 g/mol, XLogP of 13.65, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 158008123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).