3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea

C30H29ClF4N6O9S — CID 70135422

IUPAC3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C17H17ClFNO4.C13H12F3N5O5S/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h7-8,10H,3-6H2,1-2H3;3-6H,1-2H3,(H2,18,19,20,21,22)
InChIKeyWRFNLCTVPLHJSF-UHFFFAOYSA-N
MW761.11 g/mol
LogP6.00
Rot. Bonds8

About 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea (PubChem CID 70135422) has the molecular formula C30H29ClF4N6O9S and a molecular weight of 761.11 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea.

Molecular Properties

Compound Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
PubChem CID70135422
Molecular FormulaC30H29ClF4N6O9S
Molecular Weight761.11 g/mol
Exact Mass760.13
IUPAC Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C17H17ClFNO4.C13H12F3N5O5S/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h7-8,10H,3-6H2,1-2H3;3-6H,1-2H3,(H2,18,19,20,21,22)
InChIKeyWRFNLCTVPLHJSF-UHFFFAOYSA-N
XLogP6.00
TPSA188.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea (CID 70135422) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea.
What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1.
What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The InChIKey is WRFNLCTVPLHJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C13H12F3N5O5S/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h7-8,10H,3-6H2,1-2H3;3-6H,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea has a molecular weight of 761.11 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea is sourced from PubChem (CID 70135422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).