(5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone

C17H17F3N2O4S — CID 18374280

IUPAC(5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCC(C)c1nc(C(F)(F)F)ccc1C(=O)c1c(S(C)(=O)=O)noc1C1CC1
InChIInChI=1S/C17H17F3N2O4S/c1-8(2)13-10(6-7-11(21-13)17(18,19)20)14(23)12-15(9-4-5-9)26-22-16(12)27(3,24)25/h6-9H,4-5H2,1-3H3
InChIKeyXMHQKCBIKKBFLK-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.72
Rot. Bonds5

About (5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone

(5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 18374280) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is (5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID18374280
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Name(5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCC(C)c1nc(C(F)(F)F)ccc1C(=O)c1c(S(C)(=O)=O)noc1C1CC1
InChIInChI=1S/C17H17F3N2O4S/c1-8(2)13-10(6-7-11(21-13)17(18,19)20)14(23)12-15(9-4-5-9)26-22-16(12)27(3,24)25/h6-9H,4-5H2,1-3H3
InChIKeyXMHQKCBIKKBFLK-UHFFFAOYSA-N
XLogP3.72
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone (CID 18374280) is (5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone is CC(C)c1nc(C(F)(F)F)ccc1C(=O)c1c(S(C)(=O)=O)noc1C1CC1.
What is the InChIKey of (5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is XMHQKCBIKKBFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-8(2)13-10(6-7-11(21-13)17(18,19)20)14(23)12-15(9-4-5-9)26-22-16(12)27(3,24)25/h6-9H,4-5H2,1-3H3.
What are the key properties of (5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone?
(5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 402.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-3-methylsulfonyl-1,2-oxazol-4-yl)-[2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 18374280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).