(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid

C27H31F6NO3 — CID 90025468

IUPAC(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C[C@@H]1NCCc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C27H31F6NO3/c1-25(2)20(24(35)36)14-22(25)34-12-11-15-3-9-19-16(13-15)4-10-21(23(19)27(31,32)33)37-18-7-5-17(6-8-18)26(28,29)30/h3-4,9-10,13,17-18,20,22,34H,5-8,11-12,14H2,1-2H3,(H,35,36)/t17?,18?,20?,22-/m0/s1
InChIKeyIMTBOFPPFWGMCR-WWMITIJDSA-N
MW531.54 g/mol
LogP6.99
Rot. Bonds7

About (3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid

(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid (PubChem CID 90025468) has the molecular formula C27H31F6NO3 and a molecular weight of 531.54 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
PubChem CID90025468
Molecular FormulaC27H31F6NO3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C[C@@H]1NCCc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C27H31F6NO3/c1-25(2)20(24(35)36)14-22(25)34-12-11-15-3-9-19-16(13-15)4-10-21(23(19)27(31,32)33)37-18-7-5-17(6-8-18)26(28,29)30/h3-4,9-10,13,17-18,20,22,34H,5-8,11-12,14H2,1-2H3,(H,35,36)/t17?,18?,20?,22-/m0/s1
InChIKeyIMTBOFPPFWGMCR-WWMITIJDSA-N
XLogP6.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of (3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid (CID 90025468) is (3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for (3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid is CC1(C)C(C(=O)O)C[C@@H]1NCCc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of (3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid?
The InChIKey is IMTBOFPPFWGMCR-WWMITIJDSA-N. The full InChI is InChI=1S/C27H31F6NO3/c1-25(2)20(24(35)36)14-22(25)34-12-11-15-3-9-19-16(13-15)4-10-21(23(19)27(31,32)33)37-18-7-5-17(6-8-18)26(28,29)30/h3-4,9-10,13,17-18,20,22,34H,5-8,11-12,14H2,1-2H3,(H,35,36)/t17?,18?,20?,22-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid?
(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid has a molecular weight of 531.54 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 90025468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).