cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid

C25H27F6NO3 — CID 118729872

IUPACcis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C25H27F6NO3/c1-32(21-5-3-2-4-20(21)23(33)34)14-15-35-22(16-6-10-18(11-7-16)24(26,27)28)17-8-12-19(13-9-17)25(29,30)31/h6-13,20-22H,2-5,14-15H2,1H3,(H,33,34)/t20-,21+/m1/s1
InChIKeyHTIZULDALLMMIY-RTWAWAEBSA-N
MW503.48 g/mol
LogP6.41
Rot. Bonds8

About cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 118729872) has the molecular formula C25H27F6NO3 and a molecular weight of 503.48 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid
PubChem CID118729872
Molecular FormulaC25H27F6NO3
Molecular Weight503.48 g/mol
Exact Mass503.19
IUPAC Namecis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C25H27F6NO3/c1-32(21-5-3-2-4-20(21)23(33)34)14-15-35-22(16-6-10-18(11-7-16)24(26,27)28)17-8-12-19(13-9-17)25(29,30)31/h6-13,20-22H,2-5,14-15H2,1H3,(H,33,34)/t20-,21+/m1/s1
InChIKeyHTIZULDALLMMIY-RTWAWAEBSA-N
XLogP6.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid (CID 118729872) is cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid is CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HTIZULDALLMMIY-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H27F6NO3/c1-32(21-5-3-2-4-20(21)23(33)34)14-15-35-22(16-6-10-18(11-7-16)24(26,27)28)17-8-12-19(13-9-17)25(29,30)31/h6-13,20-22H,2-5,14-15H2,1H3,(H,33,34)/t20-,21+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 503.48 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118729872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).