(2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

C32H22F11N3O4 — CID 177292242

IUPAC(2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1cccc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C32H22F11N3O4/c33-22-12-17(46-8-9-50-14-25(46)32(41,42)43)13-23(34)26(22)28(47)45-24(29(48)49)10-15-2-1-3-19-18(15)6-7-44-27(19)20-5-4-16(30(35,36)37)11-21(20)31(38,39)40/h1-7,11-13,24-25H,8-10,14H2,(H,45,47)(H,48,49)/t24-,25+/m0/s1
InChIKeyGLPIEUDVZMWYMS-LOSJGSFVSA-N
MW721.52 g/mol
LogP7.41
Rot. Bonds7

About (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

(2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 177292242) has the molecular formula C32H22F11N3O4 and a molecular weight of 721.52 g/mol. Its IUPAC name is (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID177292242
Molecular FormulaC32H22F11N3O4
Molecular Weight721.52 g/mol
Exact Mass721.14
IUPAC Name(2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1cccc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C32H22F11N3O4/c33-22-12-17(46-8-9-50-14-25(46)32(41,42)43)13-23(34)26(22)28(47)45-24(29(48)49)10-15-2-1-3-19-18(15)6-7-44-27(19)20-5-4-16(30(35,36)37)11-21(20)31(38,39)40/h1-7,11-13,24-25H,8-10,14H2,(H,45,47)(H,48,49)/t24-,25+/m0/s1
InChIKeyGLPIEUDVZMWYMS-LOSJGSFVSA-N
XLogP7.41
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.52
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

(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
(2S)-3-[5-[6-(dimethylamino)isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 170588354
2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid
CID 146584683
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid
CID 146614693
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
CID 146567276
(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146584808
3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146584760
(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 166721213
(2S)-3-[8-[6-cyclopropyl-1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146614990
(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid
CID 146615314
2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583585
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)quinolin-5-yl]propanoic acid
CID 146614452

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 177292242) is (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1cccc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nccc12)C(=O)O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is GLPIEUDVZMWYMS-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H22F11N3O4/c33-22-12-17(46-8-9-50-14-25(46)32(41,42)43)13-23(34)26(22)28(47)45-24(29(48)49)10-15-2-1-3-19-18(15)6-7-44-27(19)20-5-4-16(30(35,36)37)11-21(20)31(38,39)40/h1-7,11-13,24-25H,8-10,14H2,(H,45,47)(H,48,49)/t24-,25+/m0/s1.
What are the key properties of (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 721.52 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 177292242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).