bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine

C25H30F9N5O4 — CID 87995758

IUPACbis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28F3N5.2C2HF3O2/c1-14-12-26-20(28-19(14)29(2)3)27-18-9-7-17(8-10-18)25-13-15-5-4-6-16(11-15)21(22,23)24;2*3-2(4,5)1(6)7/h4-6,11-12,17-18,25H,7-10,13H2,1-3H3,(H,26,27,28);2*(H,6,7)
InChIKeyPOWMODBFQRKKJB-UHFFFAOYSA-N
MW635.53 g/mol
LogP5.65
Rot. Bonds6

About bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine

bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine (PubChem CID 87995758) has the molecular formula C25H30F9N5O4 and a molecular weight of 635.53 g/mol. Its IUPAC name is bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Namebis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
PubChem CID87995758
Molecular FormulaC25H30F9N5O4
Molecular Weight635.53 g/mol
Exact Mass635.22
IUPAC Namebis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28F3N5.2C2HF3O2/c1-14-12-26-20(28-19(14)29(2)3)27-18-9-7-17(8-10-18)25-13-15-5-4-6-16(11-15)21(22,23)24;2*3-2(4,5)1(6)7/h4-6,11-12,17-18,25H,7-10,13H2,1-3H3,(H,26,27,28);2*(H,6,7)
InChIKeyPOWMODBFQRKKJB-UHFFFAOYSA-N
XLogP5.65
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.53
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
CID 87995759
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 87996432
4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane
CID 158892668
N-[4-[[4-(dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 87995707
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
CID 87995828
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23027623
1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23026586
N-[[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]methyl]-2,2,2-trifluoro-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 87996448
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789
2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026600
N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-[1-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]pyridine-3-carboxamide
CID 174488834

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine?
The IUPAC name of bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine (CID 87995758) is bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine.
What is the SMILES notation for bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine?
The canonical SMILES for bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine is Cc1cnc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine?
The InChIKey is POWMODBFQRKKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5.2C2HF3O2/c1-14-12-26-20(28-19(14)29(2)3)27-18-9-7-17(8-10-18)25-13-15-5-4-6-16(11-15)21(22,23)24;2*3-2(4,5)1(6)7/h4-6,11-12,17-18,25H,7-10,13H2,1-3H3,(H,26,27,28);2*(H,6,7).
What are the key properties of bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine?
bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine has a molecular weight of 635.53 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 87995758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).