[6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate

C31H33F6NO3 — CID 58183948

IUPAC[6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate
SMILESCCC(CC)(c1ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(COC=O)cn2)c(C)c1
InChIInChI=1S/C31H33F6NO3/c1-5-28(6-2,25-10-11-26(21(4)16-25)27-12-7-22(17-38-27)18-41-19-39)24-9-8-23(20(3)15-24)13-14-29(40,30(32,33)34)31(35,36)37/h7-12,15-17,19,40H,5-6,13-14,18H2,1-4H3
InChIKeyRMMDTVBMNQJCSY-UHFFFAOYSA-N
MW581.60 g/mol
LogP7.93
Rot. Bonds11

About [6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate

[6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate (PubChem CID 58183948) has the molecular formula C31H33F6NO3 and a molecular weight of 581.60 g/mol. Its IUPAC name is [6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate.

Molecular Properties

Compound Name[6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate
PubChem CID58183948
Molecular FormulaC31H33F6NO3
Molecular Weight581.60 g/mol
Exact Mass581.24
IUPAC Name[6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate
SMILESCCC(CC)(c1ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(COC=O)cn2)c(C)c1
InChIInChI=1S/C31H33F6NO3/c1-5-28(6-2,25-10-11-26(21(4)16-25)27-12-7-22(17-38-27)18-41-19-39)24-9-8-23(20(3)15-24)13-14-29(40,30(32,33)34)31(35,36)37/h7-12,15-17,19,40H,5-6,13-14,18H2,1-4H3
InChIKeyRMMDTVBMNQJCSY-UHFFFAOYSA-N
XLogP7.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate?
The IUPAC name of [6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate (CID 58183948) is [6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate.
What is the SMILES notation for [6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate?
The canonical SMILES for [6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate is CCC(CC)(c1ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(COC=O)cn2)c(C)c1.
What is the InChIKey of [6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate?
The InChIKey is RMMDTVBMNQJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6NO3/c1-5-28(6-2,25-10-11-26(21(4)16-25)27-12-7-22(17-38-27)18-41-19-39)24-9-8-23(20(3)15-24)13-14-29(40,30(32,33)34)31(35,36)37/h7-12,15-17,19,40H,5-6,13-14,18H2,1-4H3.
What are the key properties of [6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate?
[6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate has a molecular weight of 581.60 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]methyl formate is sourced from PubChem (CID 58183948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).