(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C42H40F7N5O5 — CID 177291852

IUPAC(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCN1CCN(Cc2cc(N3CCOC[C@@H]3C(F)(F)F)cc(F)c2C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)CC1
InChIInChI=1S/C42H40F7N5O5/c1-51-13-15-53(16-14-51)22-25-19-26(54-17-18-59-23-34(54)41(44,45)46)21-31(43)35(25)38(55)50-32(40(57)58)20-24-7-5-10-28-27(24)9-6-11-29(28)36-37(42(47,48)49)30-8-3-4-12-33(30)52(2)39(36)56/h3-12,19,21,32,34H,13-18,20,22-23H2,1-2H3,(H,50,55)(H,57,58)/t32-,34+/m0/s1
InChIKeyGQZHCXHHGVSIOP-UZNNEEJFSA-N
MW827.80 g/mol
LogP6.46
Rot. Bonds9

About (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 177291852) has the molecular formula C42H40F7N5O5 and a molecular weight of 827.80 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID177291852
Molecular FormulaC42H40F7N5O5
Molecular Weight827.80 g/mol
Exact Mass827.29
IUPAC Name(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCN1CCN(Cc2cc(N3CCOC[C@@H]3C(F)(F)F)cc(F)c2C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)CC1
InChIInChI=1S/C42H40F7N5O5/c1-51-13-15-53(16-14-51)22-25-19-26(54-17-18-59-23-34(54)41(44,45)46)21-31(43)35(25)38(55)50-32(40(57)58)20-24-7-5-10-28-27(24)9-6-11-29(28)36-37(42(47,48)49)30-8-3-4-12-33(30)52(2)39(36)56/h3-12,19,21,32,34H,13-18,20,22-23H2,1-2H3,(H,50,55)(H,57,58)/t32-,34+/m0/s1
InChIKeyGQZHCXHHGVSIOP-UZNNEEJFSA-N
XLogP6.46
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.80
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid with MolForge

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Related Compounds

3-methyl-N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411786
(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-[(3S)-oxolan-3-yl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170403000
(2S)-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170405543
(2S)-2-[[2,6-difluoro-4-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587155
(2S)-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
CID 170587156
(2S)-2-[[2,6-difluoro-4-[(3R)-3-phenylmorpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587190
(2S)-2-[[4-(4,4-difluoropiperidin-1-yl)-1-methylcyclohexanecarbonyl]amino]-3-[5-[6-(dimethylamino)-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587198
(2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587232
(2S)-2-[[5-(2,6-dimethylphenyl)-2,3-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587233
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]naphthalen-1-yl]propanoic acid
CID 170587267
(2S)-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]-2-[(3-morpholin-4-ylbicyclo[1.1.1]pentane-1-carbonyl)amino]propanoic acid
CID 170587308
(2S)-2-[[2,6-difluoro-4-(2,2,6,6-tetramethylmorpholin-4-yl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 177291852) is (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is CN1CCN(Cc2cc(N3CCOC[C@@H]3C(F)(F)F)cc(F)c2C(=O)N[C@@H](Cc2cccc3c(-c4c(C(F)(F)F)c5ccccc5n(C)c4=O)cccc23)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is GQZHCXHHGVSIOP-UZNNEEJFSA-N. The full InChI is InChI=1S/C42H40F7N5O5/c1-51-13-15-53(16-14-51)22-25-19-26(54-17-18-59-23-34(54)41(44,45)46)21-31(43)35(25)38(55)50-32(40(57)58)20-24-7-5-10-28-27(24)9-6-11-29(28)36-37(42(47,48)49)30-8-3-4-12-33(30)52(2)39(36)56/h3-12,19,21,32,34H,13-18,20,22-23H2,1-2H3,(H,50,55)(H,57,58)/t32-,34+/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 827.80 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177291852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).