2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide

C23H23F6NO2 — CID 10027219

IUPAC2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide
SMILESNC(=O)C[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H23F6NO2/c24-22(25,26)17-9-14(10-18(12-17)23(27,28)29)13-32-19-8-4-7-16(11-20(30)31)21(19)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16,19,21H,4,7-8,11,13H2,(H2,30,31)/t16-,19+,21?/m1/s1
InChIKeyKYKOACYJRWRBAC-NTEFNCDNSA-N
MW459.43 g/mol
LogP6.07
Rot. Bonds6

About 2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide

2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide (PubChem CID 10027219) has the molecular formula C23H23F6NO2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide
PubChem CID10027219
Molecular FormulaC23H23F6NO2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide
SMILESNC(=O)C[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H23F6NO2/c24-22(25,26)17-9-14(10-18(12-17)23(27,28)29)13-32-19-8-4-7-16(11-20(30)31)21(19)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16,19,21H,4,7-8,11,13H2,(H2,30,31)/t16-,19+,21?/m1/s1
InChIKeyKYKOACYJRWRBAC-NTEFNCDNSA-N
XLogP6.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide?
The IUPAC name of 2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide (CID 10027219) is 2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide?
The canonical SMILES for 2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide is NC(=O)C[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide?
The InChIKey is KYKOACYJRWRBAC-NTEFNCDNSA-N. The full InChI is InChI=1S/C23H23F6NO2/c24-22(25,26)17-9-14(10-18(12-17)23(27,28)29)13-32-19-8-4-7-16(11-20(30)31)21(19)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16,19,21H,4,7-8,11,13H2,(H2,30,31)/t16-,19+,21?/m1/s1.
What are the key properties of 2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide?
2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide has a molecular weight of 459.43 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclohexyl]acetamide is sourced from PubChem (CID 10027219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).