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

C29H33F6NO3 — CID 134604894

IUPAC3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OC(C1CC(N(C)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1C)CC2)C(=O)O
InChIInChI=1S/C29H33F6NO3/c1-16-11-22(36(3)15-20-13-21(28(30,31)32)7-8-24(20)29(33,34)35)14-23(16)25-9-6-19-5-4-18(12-26(19)39-25)10-17(2)27(37)38/h4-5,7-8,12-13,16-17,22-23,25H,6,9-11,14-15H2,1-3H3,(H,37,38)
InChIKeyRESXWXDBZBTLLW-UHFFFAOYSA-N
MW557.58 g/mol
LogP7.23
Rot. Bonds7

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

3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 134604894) has the molecular formula C29H33F6NO3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID134604894
Molecular FormulaC29H33F6NO3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC Name3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OC(C1CC(N(C)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1C)CC2)C(=O)O
InChIInChI=1S/C29H33F6NO3/c1-16-11-22(36(3)15-20-13-21(28(30,31)32)7-8-24(20)29(33,34)35)14-23(16)25-9-6-19-5-4-18(12-26(19)39-25)10-17(2)27(37)38/h4-5,7-8,12-13,16-17,22-23,25H,6,9-11,14-15H2,1-3H3,(H,37,38)
InChIKeyRESXWXDBZBTLLW-UHFFFAOYSA-N
XLogP7.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 134604894) is 3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CC(Cc1ccc2c(c1)OC(C1CC(N(C)Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1C)CC2)C(=O)O.
What is the InChIKey of 3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is RESXWXDBZBTLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6NO3/c1-16-11-22(36(3)15-20-13-21(28(30,31)32)7-8-24(20)29(33,34)35)14-23(16)25-9-6-19-5-4-18(12-26(19)39-25)10-17(2)27(37)38/h4-5,7-8,12-13,16-17,22-23,25H,6,9-11,14-15H2,1-3H3,(H,37,38).
What are the key properties of 3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 557.58 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-2-methylcyclopentyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 134604894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).