(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid

C33H21Cl2F6N3O3 — CID 146584537

IUPAC(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2cccnc12)C(=O)O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F
InChIInChI=1S/C33H21Cl2F6N3O3/c34-22-12-18(36)13-23(35)27(22)20-9-8-17(29-21(20)7-4-10-42-29)11-26(32(46)47)44-31(45)28-24(37)14-19(15-25(28)38)43-30(33(39,40)41)16-5-2-1-3-6-16/h1-10,12-15,26,30,43H,11H2,(H,44,45)(H,46,47)/t26-,30+/m0/s1
InChIKeyQYVXAHMWTMQDFI-FREGXXQWSA-N
MW692.44 g/mol
LogP8.77
Rot. Bonds9

About (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid

(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146584537) has the molecular formula C33H21Cl2F6N3O3 and a molecular weight of 692.44 g/mol. Its IUPAC name is (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
PubChem CID146584537
Molecular FormulaC33H21Cl2F6N3O3
Molecular Weight692.44 g/mol
Exact Mass691.09
IUPAC Name(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2cccnc12)C(=O)O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F
InChIInChI=1S/C33H21Cl2F6N3O3/c34-22-12-18(36)13-23(35)27(22)20-9-8-17(29-21(20)7-4-10-42-29)11-26(32(46)47)44-31(45)28-24(37)14-19(15-25(28)38)43-30(33(39,40)41)16-5-2-1-3-6-16/h1-10,12-15,26,30,43H,11H2,(H,44,45)(H,46,47)/t26-,30+/m0/s1
InChIKeyQYVXAHMWTMQDFI-FREGXXQWSA-N
XLogP8.77
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.44
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146565586
(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
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoic acid
CID 146584572
(2S)-3-(5-bromoquinolin-8-yl)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
CID 166720955
(2S)-3-[8-[2-chloro-6-(difluoromethoxy)-4-fluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146615238
(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid
CID 163716146
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146584666
2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146585060
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-5-yl]propanoic acid
CID 146615318
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid
CID 146566996
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(5-fluoro-1,4-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]propanoic acid
CID 146615000

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid (CID 146584537) is (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2cccnc12)C(=O)O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F.
What is the InChIKey of (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is QYVXAHMWTMQDFI-FREGXXQWSA-N. The full InChI is InChI=1S/C33H21Cl2F6N3O3/c34-22-12-18(36)13-23(35)27(22)20-9-8-17(29-21(20)7-4-10-42-29)11-26(32(46)47)44-31(45)28-24(37)14-19(15-25(28)38)43-30(33(39,40)41)16-5-2-1-3-6-16/h1-10,12-15,26,30,43H,11H2,(H,44,45)(H,46,47)/t26-,30+/m0/s1.
What are the key properties of (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid?
(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 692.44 g/mol, XLogP of 8.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146584537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).