(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

C33H24Cl2F6N2O4 — CID 146565586

IUPAC(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
SMILESO=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1CCCO2)C(=O)O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F
InChIInChI=1S/C33H24Cl2F6N2O4/c34-22-12-18(36)13-23(35)27(22)21-9-8-17(20-7-4-10-47-29(20)21)11-26(32(45)46)43-31(44)28-24(37)14-19(15-25(28)38)42-30(33(39,40)41)16-5-2-1-3-6-16/h1-3,5-6,8-9,12-15,26,30,42H,4,7,10-11H2,(H,43,44)(H,45,46)/t26-,30+/m0/s1
InChIKeyJVGNLMOFVJUSLB-FREGXXQWSA-N
MW697.46 g/mol
LogP8.54
Rot. Bonds9

About (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

(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 (PubChem CID 146565586) has the molecular formula C33H24Cl2F6N2O4 and a molecular weight of 697.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146565586
Molecular FormulaC33H24Cl2F6N2O4
Molecular Weight697.46 g/mol
Exact Mass696.10
IUPAC Name(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
SMILESO=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1CCCO2)C(=O)O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F
InChIInChI=1S/C33H24Cl2F6N2O4/c34-22-12-18(36)13-23(35)27(22)21-9-8-17(20-7-4-10-47-29(20)21)11-26(32(45)46)43-31(44)28-24(37)14-19(15-25(28)38)42-30(33(39,40)41)16-5-2-1-3-6-16/h1-3,5-6,8-9,12-15,26,30,42H,4,7,10-11H2,(H,43,44)(H,45,46)/t26-,30+/m0/s1
InChIKeyJVGNLMOFVJUSLB-FREGXXQWSA-N
XLogP8.54
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.46
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]-3-[8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146614609
(2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 159264927
methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate
CID 151495637
(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
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146615703
methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate
CID 146615168
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146565594
methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
CID 146614888
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146565439
methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate
CID 162226665
(2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 153235487
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 146565635

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1CCCO2)C(=O)O)c1c(F)cc(N[C@H](c2ccccc2)C(F)(F)F)cc1F.
What is the InChIKey of (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?
The InChIKey is JVGNLMOFVJUSLB-FREGXXQWSA-N. The full InChI is InChI=1S/C33H24Cl2F6N2O4/c34-22-12-18(36)13-23(35)27(22)21-9-8-17(20-7-4-10-47-29(20)21)11-26(32(45)46)43-31(44)28-24(37)14-19(15-25(28)38)42-30(33(39,40)41)16-5-2-1-3-6-16/h1-3,5-6,8-9,12-15,26,30,42H,4,7,10-11H2,(H,43,44)(H,45,46)/t26-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 697.46 g/mol, XLogP of 8.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146565586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).