N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C27H34F3NO3 — CID 15987302

IUPACN-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C27H34F3NO3/c1-5-31(24(32)20-8-14-22(15-9-20)26(4,34)27(28,29)30)23-16-10-19(11-17-23)18-6-12-21(13-7-18)25(2,3)33/h6-9,12-15,19,23,33-34H,5,10-11,16-17H2,1-4H3/t19?,23?,26-/m0/s1
InChIKeyACSHEFCZTAQCCI-SVIIMATRSA-N
MW477.57 g/mol
LogP5.87
Rot. Bonds6

About N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 15987302) has the molecular formula C27H34F3NO3 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID15987302
Molecular FormulaC27H34F3NO3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC NameN-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C27H34F3NO3/c1-5-31(24(32)20-8-14-22(15-9-20)26(4,34)27(28,29)30)23-16-10-19(11-17-23)18-6-12-21(13-7-18)25(2,3)33/h6-9,12-15,19,23,33-34H,5,10-11,16-17H2,1-4H3/t19?,23?,26-/m0/s1
InChIKeyACSHEFCZTAQCCI-SVIIMATRSA-N
XLogP5.87
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 15987302) is N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is CCN(C(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1)C1CCC(c2ccc(C(C)(C)O)cc2)CC1.
What is the InChIKey of N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is ACSHEFCZTAQCCI-SVIIMATRSA-N. The full InChI is InChI=1S/C27H34F3NO3/c1-5-31(24(32)20-8-14-22(15-9-20)26(4,34)27(28,29)30)23-16-10-19(11-17-23)18-6-12-21(13-7-18)25(2,3)33/h6-9,12-15,19,23,33-34H,5,10-11,16-17H2,1-4H3/t19?,23?,26-/m0/s1.
What are the key properties of N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 477.57 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 15987302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).