3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

C27H19ClF7N3O2 — CID 11238637

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESN[C@@H](Cn1c(=O)c(-c2ccc(C(F)(F)F)cc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIInChI=1S/C27H19ClF7N3O2/c28-21-11-16(26(30,31)32)9-10-17(21)18-12-37(13-19-20(27(33,34)35)7-4-8-22(19)29)25(40)38(24(18)39)14-23(36)15-5-2-1-3-6-15/h1-12,23H,13-14,36H2/t23-/m0/s1
InChIKeyKYZDFCRRAMNNJS-QHCPKHFHSA-N
MW585.91 g/mol
LogP6.26
Rot. Bonds6

About 3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 11238637) has the molecular formula C27H19ClF7N3O2 and a molecular weight of 585.91 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID11238637
Molecular FormulaC27H19ClF7N3O2
Molecular Weight585.91 g/mol
Exact Mass585.11
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESN[C@@H](Cn1c(=O)c(-c2ccc(C(F)(F)F)cc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIInChI=1S/C27H19ClF7N3O2/c28-21-11-16(26(30,31)32)9-10-17(21)18-12-37(13-19-20(27(33,34)35)7-4-8-22(19)29)25(40)38(24(18)39)14-23(36)15-5-2-1-3-6-15/h1-12,23H,13-14,36H2/t23-/m0/s1
InChIKeyKYZDFCRRAMNNJS-QHCPKHFHSA-N
XLogP6.26
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.91
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (CID 11238637) is 3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is N[C@@H](Cn1c(=O)c(-c2ccc(C(F)(F)F)cc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is KYZDFCRRAMNNJS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H19ClF7N3O2/c28-21-11-16(26(30,31)32)9-10-17(21)18-12-37(13-19-20(27(33,34)35)7-4-8-22(19)29)25(40)38(24(18)39)14-23(36)15-5-2-1-3-6-15/h1-12,23H,13-14,36H2/t23-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 585.91 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-5-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11238637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).