1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea

C20H26F6N2O2S — CID 134842405

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea
SMILESCC(C)(C)[S@@](=O)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H26F6N2O2S/c1-18(2,3)31(30)11-12-6-4-5-7-16(12)28-17(29)27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h8-10,12,16H,4-7,11H2,1-3H3,(H2,27,28,29)/t12-,16+,31-/m0/s1
InChIKeyMFJPQNRYBOCCLV-YPGVZSIFSA-N
MW472.50 g/mol
LogP5.95
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea (PubChem CID 134842405) has the molecular formula C20H26F6N2O2S and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea
PubChem CID134842405
Molecular FormulaC20H26F6N2O2S
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea
SMILESCC(C)(C)[S@@](=O)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H26F6N2O2S/c1-18(2,3)31(30)11-12-6-4-5-7-16(12)28-17(29)27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h8-10,12,16H,4-7,11H2,1-3H3,(H2,27,28,29)/t12-,16+,31-/m0/s1
InChIKeyMFJPQNRYBOCCLV-YPGVZSIFSA-N
XLogP5.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea (CID 134842405) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea is CC(C)(C)[S@@](=O)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea?
The InChIKey is MFJPQNRYBOCCLV-YPGVZSIFSA-N. The full InChI is InChI=1S/C20H26F6N2O2S/c1-18(2,3)31(30)11-12-6-4-5-7-16(12)28-17(29)27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h8-10,12,16H,4-7,11H2,1-3H3,(H2,27,28,29)/t12-,16+,31-/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea has a molecular weight of 472.50 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(S)-tert-butylsulfinyl]methyl]cyclohexyl]urea is sourced from PubChem (CID 134842405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).