[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate

C22H13ClF9N3O2 — CID 87647770

IUPAC[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C22H13ClF9N3O2/c23-15-7-11(4-5-14(15)21(27,28)29)16-8-18(35-10-34-16)33-9-17(37-19(36)22(30,31)32)12-2-1-3-13(6-12)20(24,25)26/h1-8,10,17H,9H2,(H,33,34,35)
InChIKeyBMCSJDWTXNHSJE-UHFFFAOYSA-N
MW557.80 g/mol
LogP7.09
Rot. Bonds6

About [2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate

[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 87647770) has the molecular formula C22H13ClF9N3O2 and a molecular weight of 557.80 g/mol. Its IUPAC name is [2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
PubChem CID87647770
Molecular FormulaC22H13ClF9N3O2
Molecular Weight557.80 g/mol
Exact Mass557.06
IUPAC Name[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C22H13ClF9N3O2/c23-15-7-11(4-5-14(15)21(27,28)29)16-8-18(35-10-34-16)33-9-17(37-19(36)22(30,31)32)12-2-1-3-13(6-12)20(24,25)26/h1-8,10,17H,9H2,(H,33,34,35)
InChIKeyBMCSJDWTXNHSJE-UHFFFAOYSA-N
XLogP7.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.80
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol;2,2,2-trifluoroacetic acid
CID 87647769
[(1R)-2-[[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68989169
[(1R)-2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]-2-(methylamino)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 87647464
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 51036601
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 75602509
(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
[(1R)-2-[[6-(4-ethoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
CID 68991310
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)-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]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate (CID 87647770) is [2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate is O=C(OC(CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is BMCSJDWTXNHSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF9N3O2/c23-15-7-11(4-5-14(15)21(27,28)29)16-8-18(35-10-34-16)33-9-17(37-19(36)22(30,31)32)12-2-1-3-13(6-12)20(24,25)26/h1-8,10,17H,9H2,(H,33,34,35).
What are the key properties of [2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate?
[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 557.80 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 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]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87647770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).