2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid

C22H15ClF9N3O3 — CID 87647769

IUPAC2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF6N3O.C2HF3O2/c21-15-7-11(4-5-14(15)20(25,26)27)16-8-18(30-10-29-16)28-9-17(31)12-2-1-3-13(6-12)19(22,23)24;3-2(4,5)1(6)7/h1-8,10,17,31H,9H2,(H,28,29,30);(H,6,7)
InChIKeyJXGCTIQQRYXYQD-UHFFFAOYSA-N
MW575.82 g/mol
LogP6.61
Rot. Bonds5

About 2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid

2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 87647769) has the molecular formula C22H15ClF9N3O3 and a molecular weight of 575.82 g/mol. Its IUPAC name is 2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID87647769
Molecular FormulaC22H15ClF9N3O3
Molecular Weight575.82 g/mol
Exact Mass575.07
IUPAC Name2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF6N3O.C2HF3O2/c21-15-7-11(4-5-14(15)20(25,26)27)16-8-18(30-10-29-16)28-9-17(31)12-2-1-3-13(6-12)19(22,23)24;3-2(4,5)1(6)7/h1-8,10,17,31H,9H2,(H,28,29,30);(H,6,7)
InChIKeyJXGCTIQQRYXYQD-UHFFFAOYSA-N
XLogP6.61
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.82
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
CID 87647770
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 51036601
[1-(4-chloro-3-fluorophenyl)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethyl] 2,2,2-trifluoroacetate
CID 87648588
2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 74950973
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(2,6-difluorophenyl)ethane-1,2-diamine
CID 51038751
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 75603511
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 68993273
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 75602509
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-thiophen-2-ylphenyl)ethane-1,2-diamine
CID 75602508
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(3,4-difluorophenyl)ethane-1,2-diamine
CID 51037025
[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68989169
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(1,3-thiazol-2-yl)ethane-1,2-diamine
CID 67957483

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid (CID 87647769) is 2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is JXGCTIQQRYXYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6N3O.C2HF3O2/c21-15-7-11(4-5-14(15)20(25,26)27)16-8-18(30-10-29-16)28-9-17(31)12-2-1-3-13(6-12)19(22,23)24;3-2(4,5)1(6)7/h1-8,10,17,31H,9H2,(H,28,29,30);(H,6,7).
What are the key properties of 2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid?
2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 575.82 g/mol, XLogP of 6.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87647769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).