(5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one

C21H15F4N5O2 — CID 45488106

IUPAC(5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
SMILESCN1C(=O)[C@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/m0/s1
InChIKeyRNJTYVPMRSKRKE-FQEVSTJZSA-N
MW445.38 g/mol
LogP3.21
Rot. Bonds4

About (5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one

(5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one (PubChem CID 45488106) has the molecular formula C21H15F4N5O2 and a molecular weight of 445.38 g/mol. Its IUPAC name is (5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
PubChem CID45488106
Molecular FormulaC21H15F4N5O2
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Name(5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
SMILESCN1C(=O)[C@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/m0/s1
InChIKeyRNJTYVPMRSKRKE-FQEVSTJZSA-N
XLogP3.21
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The IUPAC name of (5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one (CID 45488106) is (5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one.
What is the SMILES notation for (5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The canonical SMILES for (5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one is CN1C(=O)[C@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N.
What is the InChIKey of (5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The InChIKey is RNJTYVPMRSKRKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F4N5O2/c1-30-18(31)20(29-19(30)26,13-2-5-15(6-3-13)32-21(23,24)25)14-4-7-17(22)16(8-14)12-9-27-11-28-10-12/h2-11H,1H3,(H2,26,29)/t20-/m0/s1.
What are the key properties of (5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
(5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one has a molecular weight of 445.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one is sourced from PubChem (CID 45488106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).