(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide

C18H23F3N4O2S — CID 128968458

IUPAC(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide
SMILESCCC(NC(=O)[C@H]1CCO[C@@H]1c1ccnn1C(C)C)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H23F3N4O2S/c1-4-12(17-24-14(9-28-17)18(19,20)21)23-16(26)11-6-8-27-15(11)13-5-7-22-25(13)10(2)3/h5,7,9-12,15H,4,6,8H2,1-3H3,(H,23,26)/t11-,12?,15-/m0/s1
InChIKeyAGZFXHGRVPIKKB-BQELKBSMSA-N
MW416.47 g/mol
LogP4.28
Rot. Bonds6

About (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide

(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide (PubChem CID 128968458) has the molecular formula C18H23F3N4O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide
PubChem CID128968458
Molecular FormulaC18H23F3N4O2S
Molecular Weight416.47 g/mol
Exact Mass416.15
IUPAC Name(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide
SMILESCCC(NC(=O)[C@H]1CCO[C@@H]1c1ccnn1C(C)C)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C18H23F3N4O2S/c1-4-12(17-24-14(9-28-17)18(19,20)21)23-16(26)11-6-8-27-15(11)13-5-7-22-25(13)10(2)3/h5,7,9-12,15H,4,6,8H2,1-3H3,(H,23,26)/t11-,12?,15-/m0/s1
InChIKeyAGZFXHGRVPIKKB-BQELKBSMSA-N
XLogP4.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide (CID 128968458) is (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide is CCC(NC(=O)[C@H]1CCO[C@@H]1c1ccnn1C(C)C)c1nc(C(F)(F)F)cs1.
What is the InChIKey of (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide?
The InChIKey is AGZFXHGRVPIKKB-BQELKBSMSA-N. The full InChI is InChI=1S/C18H23F3N4O2S/c1-4-12(17-24-14(9-28-17)18(19,20)21)23-16(26)11-6-8-27-15(11)13-5-7-22-25(13)10(2)3/h5,7,9-12,15H,4,6,8H2,1-3H3,(H,23,26)/t11-,12?,15-/m0/s1.
What are the key properties of (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide?
(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide has a molecular weight of 416.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]oxolane-3-carboxamide is sourced from PubChem (CID 128968458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).