N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide

C28H34F3N3O4S2 — CID 11387811

IUPACN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3cccc(C(F)(F)F)c3o2)cc1
InChIInChI=1S/C28H34F3N3O4S2/c1-17(2)34(3)19-8-13-23(18(14-19)16-40(36,37)21-11-9-20(39-4)10-12-21)32-25(35)15-26-33-24-7-5-6-22(27(24)38-26)28(29,30)31/h5-7,9-12,17-19,23H,8,13-16H2,1-4H3,(H,32,35)/t18-,19+,23-/m0/s1
InChIKeyHKFILDVYGVMOBC-YYDVJCTNSA-N
MW597.73 g/mol
LogP5.58
Rot. Bonds9

About N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide

N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide (PubChem CID 11387811) has the molecular formula C28H34F3N3O4S2 and a molecular weight of 597.73 g/mol. Its IUPAC name is N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide
PubChem CID11387811
Molecular FormulaC28H34F3N3O4S2
Molecular Weight597.73 g/mol
Exact Mass597.19
IUPAC NameN-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3cccc(C(F)(F)F)c3o2)cc1
InChIInChI=1S/C28H34F3N3O4S2/c1-17(2)34(3)19-8-13-23(18(14-19)16-40(36,37)21-11-9-20(39-4)10-12-21)32-25(35)15-26-33-24-7-5-6-22(27(24)38-26)28(29,30)31/h5-7,9-12,17-19,23H,8,13-16H2,1-4H3,(H,32,35)/t18-,19+,23-/m0/s1
InChIKeyHKFILDVYGVMOBC-YYDVJCTNSA-N
XLogP5.58
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide?
The IUPAC name of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide (CID 11387811) is N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide?
The canonical SMILES for N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide is CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N(C)C(C)C)CC[C@@H]2NC(=O)Cc2nc3cccc(C(F)(F)F)c3o2)cc1.
What is the InChIKey of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide?
The InChIKey is HKFILDVYGVMOBC-YYDVJCTNSA-N. The full InChI is InChI=1S/C28H34F3N3O4S2/c1-17(2)34(3)19-8-13-23(18(14-19)16-40(36,37)21-11-9-20(39-4)10-12-21)32-25(35)15-26-33-24-7-5-6-22(27(24)38-26)28(29,30)31/h5-7,9-12,17-19,23H,8,13-16H2,1-4H3,(H,32,35)/t18-,19+,23-/m0/s1.
What are the key properties of N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide?
N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide has a molecular weight of 597.73 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetamide is sourced from PubChem (CID 11387811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).