3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide

C26H25F4N5O4S — CID 139433507

IUPAC3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1n1c(=O)oc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21
InChIInChI=1S/C26H25F4N5O4S/c1-34(2)20-11-16(15-4-3-5-17(10-15)26(28,29)30)6-7-19(20)35-21-12-18(27)23(13-22(21)39-25(35)36)40(37,38)33-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,19-20H,6-7,11H2,1-2H3,(H,31,32,33)/t16-,19-,20-/m0/s1
InChIKeyZFMHYKFLBJYGTH-VDGAXYAQSA-N
MW579.58 g/mol
LogP4.78
Rot. Bonds6

About 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide

3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide (PubChem CID 139433507) has the molecular formula C26H25F4N5O4S and a molecular weight of 579.58 g/mol. Its IUPAC name is 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide
PubChem CID139433507
Molecular FormulaC26H25F4N5O4S
Molecular Weight579.58 g/mol
Exact Mass579.16
IUPAC Name3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1n1c(=O)oc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21
InChIInChI=1S/C26H25F4N5O4S/c1-34(2)20-11-16(15-4-3-5-17(10-15)26(28,29)30)6-7-19(20)35-21-12-18(27)23(13-22(21)39-25(35)36)40(37,38)33-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,19-20H,6-7,11H2,1-2H3,(H,31,32,33)/t16-,19-,20-/m0/s1
InChIKeyZFMHYKFLBJYGTH-VDGAXYAQSA-N
XLogP4.78
TPSA110.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide (CID 139433507) is 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1n1c(=O)oc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.
What is the InChIKey of 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide?
The InChIKey is ZFMHYKFLBJYGTH-VDGAXYAQSA-N. The full InChI is InChI=1S/C26H25F4N5O4S/c1-34(2)20-11-16(15-4-3-5-17(10-15)26(28,29)30)6-7-19(20)35-21-12-18(27)23(13-22(21)39-25(35)36)40(37,38)33-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,19-20H,6-7,11H2,1-2H3,(H,31,32,33)/t16-,19-,20-/m0/s1.
What are the key properties of 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide?
3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide has a molecular weight of 579.58 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-5-fluoro-2-oxo-N-pyrimidin-4-yl-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 139433507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).