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

C25H27F6NO3 — CID 134604890

IUPAC(2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1ccc2c(c1)OC(CCN(C)Cc1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C(=O)O
InChIInChI=1S/C25H27F6NO3/c1-15(23(33)34)11-16-3-4-17-5-7-20(35-22(17)12-16)9-10-32(2)14-18-13-19(24(26,27)28)6-8-21(18)25(29,30)31/h3-4,6,8,12-13,15,20H,5,7,9-11,14H2,1-2H3,(H,33,34)/t15-,20?/m0/s1
InChIKeyGBXVYIMPGDYGOJ-OOJLDXBWSA-N
MW503.48 g/mol
LogP6.20
Rot. Bonds8

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

(2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 134604890) has the molecular formula C25H27F6NO3 and a molecular weight of 503.48 g/mol. Its IUPAC name is (2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID134604890
Molecular FormulaC25H27F6NO3
Molecular Weight503.48 g/mol
Exact Mass503.19
IUPAC Name(2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1ccc2c(c1)OC(CCN(C)Cc1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C(=O)O
InChIInChI=1S/C25H27F6NO3/c1-15(23(33)34)11-16-3-4-17-5-7-20(35-22(17)12-16)9-10-32(2)14-18-13-19(24(26,27)28)6-8-21(18)25(29,30)31/h3-4,6,8,12-13,15,20H,5,7,9-11,14H2,1-2H3,(H,33,34)/t15-,20?/m0/s1
InChIKeyGBXVYIMPGDYGOJ-OOJLDXBWSA-N
XLogP6.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 134604890) is (2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is C[C@@H](Cc1ccc2c(c1)OC(CCN(C)Cc1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C(=O)O.
What is the InChIKey of (2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is GBXVYIMPGDYGOJ-OOJLDXBWSA-N. The full InChI is InChI=1S/C25H27F6NO3/c1-15(23(33)34)11-16-3-4-17-5-7-20(35-22(17)12-16)9-10-32(2)14-18-13-19(24(26,27)28)6-8-21(18)25(29,30)31/h3-4,6,8,12-13,15,20H,5,7,9-11,14H2,1-2H3,(H,33,34)/t15-,20?/m0/s1.
What are the key properties of (2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 503.48 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]ethyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 134604890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).