3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C32H41F6NO3 — CID 134604846

IUPAC3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OC(C(CC(C)C(C)C)CN(C)C(C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C(=O)O
InChIInChI=1S/C32H41F6NO3/c1-18(2)19(3)14-24(28-12-9-23-8-7-22(15-29(23)42-28)13-20(4)30(40)41)17-39(6)21(5)26-16-25(31(33,34)35)10-11-27(26)32(36,37)38/h7-8,10-11,15-16,18-21,24,28H,9,12-14,17H2,1-6H3,(H,40,41)
InChIKeyUWAVWCVBTBTQQI-UHFFFAOYSA-N
MW601.67 g/mol
LogP8.67
Rot. Bonds11

About 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 134604846) has the molecular formula C32H41F6NO3 and a molecular weight of 601.67 g/mol. Its IUPAC name is 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID134604846
Molecular FormulaC32H41F6NO3
Molecular Weight601.67 g/mol
Exact Mass601.30
IUPAC Name3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OC(C(CC(C)C(C)C)CN(C)C(C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C(=O)O
InChIInChI=1S/C32H41F6NO3/c1-18(2)19(3)14-24(28-12-9-23-8-7-22(15-29(23)42-28)13-20(4)30(40)41)17-39(6)21(5)26-16-25(31(33,34)35)10-11-27(26)32(36,37)38/h7-8,10-11,15-16,18-21,24,28H,9,12-14,17H2,1-6H3,(H,40,41)
InChIKeyUWAVWCVBTBTQQI-UHFFFAOYSA-N
XLogP8.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 134604846) is 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CC(Cc1ccc2c(c1)OC(C(CC(C)C(C)C)CN(C)C(C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C(=O)O.
What is the InChIKey of 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is UWAVWCVBTBTQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F6NO3/c1-18(2)19(3)14-24(28-12-9-23-8-7-22(15-29(23)42-28)13-20(4)30(40)41)17-39(6)21(5)26-16-25(31(33,34)35)10-11-27(26)32(36,37)38/h7-8,10-11,15-16,18-21,24,28H,9,12-14,17H2,1-6H3,(H,40,41).
What are the key properties of 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 601.67 g/mol, XLogP of 8.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4,5-dimethylhexan-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 134604846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).