2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid

C22H29F6NO3 — CID 53345988

IUPAC2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid
SMILESCC(C)CCN(CCC(F)(F)F)[C@@H]1CO[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F6NO3/c1-14(2)7-9-29(10-8-21(23,24)25)19-13-32-17(12-20(30)31)11-18(19)15-3-5-16(6-4-15)22(26,27)28/h3-6,14,17-19H,7-13H2,1-2H3,(H,30,31)/t17-,18+,19-/m1/s1
InChIKeyXSUGWJHFGQYHJN-CEXWTWQISA-N
MW469.47 g/mol
LogP5.72
Rot. Bonds9

About 2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid

2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid (PubChem CID 53345988) has the molecular formula C22H29F6NO3 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid
PubChem CID53345988
Molecular FormulaC22H29F6NO3
Molecular Weight469.47 g/mol
Exact Mass469.21
IUPAC Name2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid
SMILESCC(C)CCN(CCC(F)(F)F)[C@@H]1CO[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H29F6NO3/c1-14(2)7-9-29(10-8-21(23,24)25)19-13-32-17(12-20(30)31)11-18(19)15-3-5-16(6-4-15)22(26,27)28/h3-6,14,17-19H,7-13H2,1-2H3,(H,30,31)/t17-,18+,19-/m1/s1
InChIKeyXSUGWJHFGQYHJN-CEXWTWQISA-N
XLogP5.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,3R,4S)-4-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;hydrochloride
CID 53345985
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346408
2-[(1R,3S,4R)-4-[(4,4-difluorocyclohexyl)-(3-methylbutyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53346091
2-[4-[2-cyclohexylethyl(cyclohexylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 77386396
2-[(1R,3S,4R)-4-[2-cyclohexylethyl(cyclopentylmethyl)amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid;2,2,2-trifluoroacetic acid
CID 53344778
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201210
2-[(2S)-4-[(3S)-3-[4-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124688467
2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 162582413
2-[(1R,3S,4R)-4-[cyclopentylmethyl-[(1-fluorocyclohexyl)methyl]amino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetic acid
CID 53344777
2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447698
2-propyl-4-[4-(trifluoromethyl)phenyl]oxolane-3-carboxylic acid
CID 165476029

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid (CID 53345988) is 2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid is CC(C)CCN(CCC(F)(F)F)[C@@H]1CO[C@@H](CC(=O)O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid?
The InChIKey is XSUGWJHFGQYHJN-CEXWTWQISA-N. The full InChI is InChI=1S/C22H29F6NO3/c1-14(2)7-9-29(10-8-21(23,24)25)19-13-32-17(12-20(30)31)11-18(19)15-3-5-16(6-4-15)22(26,27)28/h3-6,14,17-19H,7-13H2,1-2H3,(H,30,31)/t17-,18+,19-/m1/s1.
What are the key properties of 2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid?
2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid has a molecular weight of 469.47 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5S)-5-[3-methylbutyl(3,3,3-trifluoropropyl)amino]-4-[4-(trifluoromethyl)phenyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 53345988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).