(2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C27H27F4N3O4 — CID 57487010

IUPAC(2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cc(OC(c3ccc(F)cc3OC3CCCCC3)C(F)(F)F)ncn2)cc1)C(=O)O
InChIInChI=1S/C27H27F4N3O4/c28-18-10-11-20(23(13-18)37-19-4-2-1-3-5-19)25(27(29,30)31)38-24-14-22(33-15-34-24)17-8-6-16(7-9-17)12-21(32)26(35)36/h6-11,13-15,19,21,25H,1-5,12,32H2,(H,35,36)/t21-,25?/m0/s1
InChIKeyMBQJDOLBYDXBOA-BWDMCYIDSA-N
MW533.52 g/mol
LogP5.63
Rot. Bonds9

About (2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 57487010) has the molecular formula C27H27F4N3O4 and a molecular weight of 533.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
PubChem CID57487010
Molecular FormulaC27H27F4N3O4
Molecular Weight533.52 g/mol
Exact Mass533.19
IUPAC Name(2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(-c2cc(OC(c3ccc(F)cc3OC3CCCCC3)C(F)(F)F)ncn2)cc1)C(=O)O
InChIInChI=1S/C27H27F4N3O4/c28-18-10-11-20(23(13-18)37-19-4-2-1-3-5-19)25(27(29,30)31)38-24-14-22(33-15-34-24)17-8-6-16(7-9-17)12-21(32)26(35)36/h6-11,13-15,19,21,25H,1-5,12,32H2,(H,35,36)/t21-,25?/m0/s1
InChIKeyMBQJDOLBYDXBOA-BWDMCYIDSA-N
XLogP5.63
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 57487010) is (2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is N[C@@H](Cc1ccc(-c2cc(OC(c3ccc(F)cc3OC3CCCCC3)C(F)(F)F)ncn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
The InChIKey is MBQJDOLBYDXBOA-BWDMCYIDSA-N. The full InChI is InChI=1S/C27H27F4N3O4/c28-18-10-11-20(23(13-18)37-19-4-2-1-3-5-19)25(27(29,30)31)38-24-14-22(33-15-34-24)17-8-6-16(7-9-17)12-21(32)26(35)36/h6-11,13-15,19,21,25H,1-5,12,32H2,(H,35,36)/t21-,25?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 533.52 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[6-[1-(2-cyclohexyloxy-4-fluorophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 57487010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).