(2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol

C27H25F3N2O3 — CID 58724987

IUPAC(2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol
SMILESCc1oc([C@@](C)(N)CO)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N2O3/c1-17-24(32-25(35-17)26(2,31)16-33)21-12-13-23(22(14-21)27(28,29)30)34-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-14,33H,15-16,31H2,1-2H3/t26-/m0/s1
InChIKeyMBBTZZZZLSLKGX-SANMLTNESA-N
MW482.50 g/mol
LogP6.08
Rot. Bonds7

About (2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol

(2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol (PubChem CID 58724987) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is (2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol
PubChem CID58724987
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name(2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol
SMILESCc1oc([C@@](C)(N)CO)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N2O3/c1-17-24(32-25(35-17)26(2,31)16-33)21-12-13-23(22(14-21)27(28,29)30)34-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-14,33H,15-16,31H2,1-2H3/t26-/m0/s1
InChIKeyMBBTZZZZLSLKGX-SANMLTNESA-N
XLogP6.08
TPSA81.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol?
The IUPAC name of (2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol (CID 58724987) is (2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol is Cc1oc([C@@](C)(N)CO)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol?
The InChIKey is MBBTZZZZLSLKGX-SANMLTNESA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-17-24(32-25(35-17)26(2,31)16-33)21-12-13-23(22(14-21)27(28,29)30)34-15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-14,33H,15-16,31H2,1-2H3/t26-/m0/s1.
What are the key properties of (2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol?
(2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol has a molecular weight of 482.50 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[5-methyl-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]propan-1-ol is sourced from PubChem (CID 58724987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).