2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid

C30H26F5N3O3 — CID 177029983

IUPAC2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid
SMILESCN(C)Cc1cc(Cc2cccc(CC(NC(=O)c3c(F)cc(C(F)(F)F)cc3F)C(=O)O)c2)c2cnccc2c1
InChIInChI=1S/C30H26F5N3O3/c1-38(2)16-19-10-20-6-7-36-15-23(20)21(11-19)9-17-4-3-5-18(8-17)12-26(29(40)41)37-28(39)27-24(31)13-22(14-25(27)32)30(33,34)35/h3-8,10-11,13-15,26H,9,12,16H2,1-2H3,(H,37,39)(H,40,41)
InChIKeySLPPONKMTQIMJR-UHFFFAOYSA-N
MW571.55 g/mol
LogP5.61
Rot. Bonds9

About 2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid

2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid (PubChem CID 177029983) has the molecular formula C30H26F5N3O3 and a molecular weight of 571.55 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid
PubChem CID177029983
Molecular FormulaC30H26F5N3O3
Molecular Weight571.55 g/mol
Exact Mass571.19
IUPAC Name2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid
SMILESCN(C)Cc1cc(Cc2cccc(CC(NC(=O)c3c(F)cc(C(F)(F)F)cc3F)C(=O)O)c2)c2cnccc2c1
InChIInChI=1S/C30H26F5N3O3/c1-38(2)16-19-10-20-6-7-36-15-23(20)21(11-19)9-17-4-3-5-18(8-17)12-26(29(40)41)37-28(39)27-24(31)13-22(14-25(27)32)30(33,34)35/h3-8,10-11,13-15,26H,9,12,16H2,1-2H3,(H,37,39)(H,40,41)
InChIKeySLPPONKMTQIMJR-UHFFFAOYSA-N
XLogP5.61
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(hydroxymethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177030398
3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]propanoic acid
CID 177030793
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[6-(pyrrolidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoic acid
CID 177029761
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[2-(1,1-difluoroethyl)-4-(2-fluoropropan-2-yl)phenyl]methyl]phenyl]propanoic acid
CID 177030432
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170588902
methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
CID 170587608
2-[(2,6-difluorobenzoyl)amino]acetic acid;2-[(2,6-difluorobenzoyl)amino]-3-[3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]propanoic acid;ethane;3-methyl-2-[(3-methylphenyl)methyl]pyridine
CID 177030630
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170587940
2-[(2,6-difluorobenzoyl)amino]-3-[3-[[5-[difluoro(phosphanyl)methyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]propanoic acid
CID 177030365
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid (CID 177029983) is 2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid is CN(C)Cc1cc(Cc2cccc(CC(NC(=O)c3c(F)cc(C(F)(F)F)cc3F)C(=O)O)c2)c2cnccc2c1.
What is the InChIKey of 2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid?
The InChIKey is SLPPONKMTQIMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5N3O3/c1-38(2)16-19-10-20-6-7-36-15-23(20)21(11-19)9-17-4-3-5-18(8-17)12-26(29(40)41)37-28(39)27-24(31)13-22(14-25(27)32)30(33,34)35/h3-8,10-11,13-15,26H,9,12,16H2,1-2H3,(H,37,39)(H,40,41).
What are the key properties of 2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid?
2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid has a molecular weight of 571.55 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[3-[[6-[(dimethylamino)methyl]isoquinolin-8-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 177029983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).