[(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

C22H14F9N3O2 — CID 87647812

IUPAC[(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ncn1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H14F9N3O2/c23-20(24,25)13-6-7-14(15(8-13)21(26,27)28)16-9-18(34-11-33-16)32-10-17(12-4-2-1-3-5-12)36-19(35)22(29,30)31/h1-9,11,17H,10H2,(H,32,33,34)/t17-/m0/s1
InChIKeyLNFKGYJVNHKODE-KRWDZBQOSA-N
MW523.36 g/mol
LogP6.44
Rot. Bonds6

About [(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate

[(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 87647812) has the molecular formula C22H14F9N3O2 and a molecular weight of 523.36 g/mol. Its IUPAC name is [(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
PubChem CID87647812
Molecular FormulaC22H14F9N3O2
Molecular Weight523.36 g/mol
Exact Mass523.09
IUPAC Name[(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ncn1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H14F9N3O2/c23-20(24,25)13-6-7-14(15(8-13)21(26,27)28)16-9-18(34-11-33-16)32-10-17(12-4-2-1-3-5-12)36-19(35)22(29,30)31/h1-9,11,17H,10H2,(H,32,33,34)/t17-/m0/s1
InChIKeyLNFKGYJVNHKODE-KRWDZBQOSA-N
XLogP6.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.36
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate (CID 87647812) is [(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is O=C(O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ncn1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
The InChIKey is LNFKGYJVNHKODE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H14F9N3O2/c23-20(24,25)13-6-7-14(15(8-13)21(26,27)28)16-9-18(34-11-33-16)32-10-17(12-4-2-1-3-5-12)36-19(35)22(29,30)31/h1-9,11,17H,10H2,(H,32,33,34)/t17-/m0/s1.
What are the key properties of [(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate?
[(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 523.36 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[6-[2,4-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87647812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).