trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid

C22H20F6O6 — CID 11248935

IUPACtrans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(OCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C22H20F6O6/c23-21(24,25)14-5-13(6-15(7-14)22(26,27)28)12-3-1-11(2-4-12)10-34-20(19(32)33)8-16(29)18(31)17(30)9-20/h1-7,16-18,29-31H,8-10H2,(H,32,33)/t16-,17-,18?,20?/m1/s1
InChIKeyWRFSMDSKDNPWPU-LBVWLFBPSA-N
MW494.38 g/mol
LogP3.61
Rot. Bonds5

About trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid

trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid (PubChem CID 11248935) has the molecular formula C22H20F6O6 and a molecular weight of 494.38 g/mol. Its IUPAC name is trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid
PubChem CID11248935
Molecular FormulaC22H20F6O6
Molecular Weight494.38 g/mol
Exact Mass494.12
IUPAC Nametrans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1(OCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C22H20F6O6/c23-21(24,25)14-5-13(6-15(7-14)22(26,27)28)12-3-1-11(2-4-12)10-34-20(19(32)33)8-16(29)18(31)17(30)9-20/h1-7,16-18,29-31H,8-10H2,(H,32,33)/t16-,17-,18?,20?/m1/s1
InChIKeyWRFSMDSKDNPWPU-LBVWLFBPSA-N
XLogP3.61
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
trans-(3R,5R)-3,4,5-trihydroxy-1-[[4-[2-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]phenyl]phenyl]methoxy]cyclohexane-1-carboxylic acid
CID 11157215
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 960607
3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 172652344
[(1R)-3-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexyl]carbamic acid
CID 118524831
1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxylic acid
CID 154940878
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]imidazole-4-carboxamide
CID 163338325
(1S,4R,5R)-3-[(3-chlorophenyl)methoxy]-4,5-dihydroxy-N-(oxolan-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxamide
CID 46135618
4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid
CID 57467497

Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid (CID 11248935) is trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid is O=C(O)C1(OCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C[C@@H](O)C(O)[C@H](O)C1.
What is the InChIKey of trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid?
The InChIKey is WRFSMDSKDNPWPU-LBVWLFBPSA-N. The full InChI is InChI=1S/C22H20F6O6/c23-21(24,25)14-5-13(6-15(7-14)22(26,27)28)12-3-1-11(2-4-12)10-34-20(19(32)33)8-16(29)18(31)17(30)9-20/h1-7,16-18,29-31H,8-10H2,(H,32,33)/t16-,17-,18?,20?/m1/s1.
What are the key properties of trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid?
trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid has a molecular weight of 494.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-1-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methoxy]-3,4,5-trihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 11248935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).