(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid

C25H22F6N2O5 — CID 168751818

IUPAC(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)([C@H](NC(=O)c1ccc2ccc(CO)nc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C25H22F6N2O5/c1-23(2,25(29,30)31)20(22(36)37)33-21(35)17-10-6-14-5-9-16(11-34)32-18(14)19(17)38-12-13-3-7-15(8-4-13)24(26,27)28/h3-10,20,34H,11-12H2,1-2H3,(H,33,35)(H,36,37)/t20-/m1/s1
InChIKeyPWGNGUIMJLOHMO-HXUWFJFHSA-N
MW544.45 g/mol
LogP5.10
Rot. Bonds8

About (2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid

(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 168751818) has the molecular formula C25H22F6N2O5 and a molecular weight of 544.45 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID168751818
Molecular FormulaC25H22F6N2O5
Molecular Weight544.45 g/mol
Exact Mass544.14
IUPAC Name(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)([C@H](NC(=O)c1ccc2ccc(CO)nc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C25H22F6N2O5/c1-23(2,25(29,30)31)20(22(36)37)33-21(35)17-10-6-14-5-9-16(11-34)32-18(14)19(17)38-12-13-3-7-15(8-4-13)24(26,27)28/h3-10,20,34H,11-12H2,1-2H3,(H,33,35)(H,36,37)/t20-/m1/s1
InChIKeyPWGNGUIMJLOHMO-HXUWFJFHSA-N
XLogP5.10
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751715
(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
CID 168751627
(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650
(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 156751362
(2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
CID 168751647
(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
CID 168751884
(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751782
(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751623
(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751601
1-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethanone
CID 143253149
2-methyl-2-[[1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 58370198
3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid
CID 162552190

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 168751818) is (2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)([C@H](NC(=O)c1ccc2ccc(CO)nc2c1OCc1ccc(C(F)(F)F)cc1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is PWGNGUIMJLOHMO-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H22F6N2O5/c1-23(2,25(29,30)31)20(22(36)37)33-21(35)17-10-6-14-5-9-16(11-34)32-18(14)19(17)38-12-13-3-7-15(8-4-13)24(26,27)28/h3-10,20,34H,11-12H2,1-2H3,(H,33,35)(H,36,37)/t20-/m1/s1.
What are the key properties of (2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid?
(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 544.45 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 168751818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).