(2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

C33H28F8N4O5 — CID 146566803

IUPAC(2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@@H](C)OC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C33H28F8N4O5/c1-15-9-21(32(36,37)38)26(30(47)44(15)3)20-7-6-17(19-5-4-8-42-28(19)20)10-24(31(48)49)43-29(46)27-22(34)11-18(12-23(27)35)45-13-16(2)50-14-25(45)33(39,40)41/h4-9,11-12,16,24-25H,10,13-14H2,1-3H3,(H,43,46)(H,48,49)/t16-,24+,25-/m1/s1
InChIKeyXNOOQOLLYPORBD-VFRFXQOFSA-N
MW712.59 g/mol
LogP5.79
Rot. Bonds7

About (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146566803) has the molecular formula C33H28F8N4O5 and a molecular weight of 712.59 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146566803
Molecular FormulaC33H28F8N4O5
Molecular Weight712.59 g/mol
Exact Mass712.19
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@@H](C)OC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C
InChIInChI=1S/C33H28F8N4O5/c1-15-9-21(32(36,37)38)26(30(47)44(15)3)20-7-6-17(19-5-4-8-42-28(19)20)10-24(31(48)49)43-29(46)27-22(34)11-18(12-23(27)35)45-13-16(2)50-14-25(45)33(39,40)41/h4-9,11-12,16,24-25H,10,13-14H2,1-3H3,(H,43,46)(H,48,49)/t16-,24+,25-/m1/s1
InChIKeyXNOOQOLLYPORBD-VFRFXQOFSA-N
XLogP5.79
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.59
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146566803) is (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4C[C@@H](C)OC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)c(=O)n1C.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is XNOOQOLLYPORBD-VFRFXQOFSA-N. The full InChI is InChI=1S/C33H28F8N4O5/c1-15-9-21(32(36,37)38)26(30(47)44(15)3)20-7-6-17(19-5-4-8-42-28(19)20)10-24(31(48)49)43-29(46)27-22(34)11-18(12-23(27)35)45-13-16(2)50-14-25(45)33(39,40)41/h4-9,11-12,16,24-25H,10,13-14H2,1-3H3,(H,43,46)(H,48,49)/t16-,24+,25-/m1/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 712.59 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(2R,5R)-2-methyl-5-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).