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

C27H31F6NO3 — CID 73292177

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

trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid (PubChem CID 73292177) has the molecular formula C27H31F6NO3 and a molecular weight of 531.54 g/mol. Its IUPAC name is trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
• PubChem CID: 73292177
• Molecular Formula: C27H31F6NO3
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.22
• IUPAC Name: trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
• SMILES: CC(N[C@@H]1C[C@H](C(=O)O)C1(C)C)c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1
• InChI: InChI=1S/C27H31F6NO3/c1-14(34-22-13-20(24(35)36)25(22,2)3)16-5-4-15-6-11-21(23(19(15)12-16)27(31,32)33)37-18-9-7-17(8-10-18)26(28,29)30/h4-6,11-12,14,17-18,20,22,34H,7-10,13H2,1-3H3,(H,35,36)/t14?,17?,18?,20-,22-/m1/s1
• InChIKey: PNKVNDXYIUZDLT-UTHBEXEOSA-N
• XLogP: 7.51
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid?

The IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid (CID 73292177) is trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid is CC(N[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-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid?

The InChIKey is PNKVNDXYIUZDLT-UTHBEXEOSA-N. The full InChI is InChI=1S/C27H31F6NO3/c1-14(34-22-13-20(24(35)36)25(22,2)3)16-5-4-15-6-11-21(23(19(15)12-16)27(31,32)33)37-18-9-7-17(8-10-18)26(28,29)30/h4-6,11-12,14,17-18,20,22,34H,7-10,13H2,1-3H3,(H,35,36)/t14?,17?,18?,20-,22-/m1/s1.

What are the key properties of trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid?

trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid has a molecular weight of 531.54 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 73292177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).