trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid

C28H32F6O3 — CID 159992242

IUPACtrans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
SMILESC[C@@H](C[C@@H]1C[C@@H](C(=O)O)C1(C)C)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1
InChIInChI=1S/C28H32F6O3/c1-15(12-19-14-22(25(35)36)26(19,2)3)17-5-4-16-6-11-23(24(21(16)13-17)28(32,33)34)37-20-9-7-18(8-10-20)27(29,30)31/h4-6,11,13,15,18-20,22H,7-10,12,14H2,1-3H3,(H,35,36)/t15-,18?,19+,20?,22-/m0/s1
InChIKeyVVKXZJAIMAXLEQ-LOTMOJHASA-N
MW530.55 g/mol
LogP8.60
Rot. Bonds6

About trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid

trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid (PubChem CID 159992242) has the molecular formula C28H32F6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
PubChem CID159992242
Molecular FormulaC28H32F6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Nametrans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
SMILESC[C@@H](C[C@@H]1C[C@@H](C(=O)O)C1(C)C)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1
InChIInChI=1S/C28H32F6O3/c1-15(12-19-14-22(25(35)36)26(19,2)3)17-5-4-16-6-11-23(24(21(16)13-17)28(32,33)34)37-20-9-7-18(8-10-20)27(29,30)31/h4-6,11,13,15,18-20,22H,7-10,12,14H2,1-3H3,(H,35,36)/t15-,18?,19+,20?,22-/m0/s1
InChIKeyVVKXZJAIMAXLEQ-LOTMOJHASA-N
XLogP8.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

CID 10599
CID 10599
CID 46854655
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CID 57706778
CID 57706778
CID 13292509
CID 13292509
CID 51350138
CID 51350138
CID 54736423
CID 54736423
CID 57522038
CID 57522038
CID 57705851
CID 57705851
CID 66706413
CID 66706413
CID 2732945
CID 2732945
CID 54736425
CID 54736425
CID 16737175
CID 16737175

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid (CID 159992242) is trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid is C[C@@H](C[C@@H]1C[C@@H](C(=O)O)C1(C)C)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1.
What is the InChIKey of trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid?
The InChIKey is VVKXZJAIMAXLEQ-LOTMOJHASA-N. The full InChI is InChI=1S/C28H32F6O3/c1-15(12-19-14-22(25(35)36)26(19,2)3)17-5-4-16-6-11-23(24(21(16)13-17)28(32,33)34)37-20-9-7-18(8-10-20)27(29,30)31/h4-6,11,13,15,18-20,22H,7-10,12,14H2,1-3H3,(H,35,36)/t15-,18?,19+,20?,22-/m0/s1.
What are the key properties of trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid?
trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid has a molecular weight of 530.55 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 159992242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).