(2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C20H19ClF3N3O4 — CID 151271652

IUPAC(2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESC[C@H](O)Cn1ncc(-c2onc(-c3ccccc3Cl)c2COC2COC2)c1C(F)(F)F
InChIInChI=1S/C20H19ClF3N3O4/c1-11(28)7-27-19(20(22,23)24)14(6-25-27)18-15(10-30-12-8-29-9-12)17(26-31-18)13-4-2-3-5-16(13)21/h2-6,11-12,28H,7-10H2,1H3/t11-/m0/s1
InChIKeyNWMROCIBWHBRMG-NSHDSACASA-N
MW457.84 g/mol
LogP4.17
Rot. Bonds7

About (2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 151271652) has the molecular formula C20H19ClF3N3O4 and a molecular weight of 457.84 g/mol. Its IUPAC name is (2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
PubChem CID151271652
Molecular FormulaC20H19ClF3N3O4
Molecular Weight457.84 g/mol
Exact Mass457.10
IUPAC Name(2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESC[C@H](O)Cn1ncc(-c2onc(-c3ccccc3Cl)c2COC2COC2)c1C(F)(F)F
InChIInChI=1S/C20H19ClF3N3O4/c1-11(28)7-27-19(20(22,23)24)14(6-25-27)18-15(10-30-12-8-29-9-12)17(26-31-18)13-4-2-3-5-16(13)21/h2-6,11-12,28H,7-10H2,1H3/t11-/m0/s1
InChIKeyNWMROCIBWHBRMG-NSHDSACASA-N
XLogP4.17
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 151271652) is (2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is C[C@H](O)Cn1ncc(-c2onc(-c3ccccc3Cl)c2COC2COC2)c1C(F)(F)F.
What is the InChIKey of (2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is NWMROCIBWHBRMG-NSHDSACASA-N. The full InChI is InChI=1S/C20H19ClF3N3O4/c1-11(28)7-27-19(20(22,23)24)14(6-25-27)18-15(10-30-12-8-29-9-12)17(26-31-18)13-4-2-3-5-16(13)21/h2-6,11-12,28H,7-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
(2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 457.84 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-(2-chlorophenyl)-4-(oxetan-3-yloxymethyl)-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 151271652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).