(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid

C31H27F5N2O6 — CID 146566916

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cc(C(F)(F)F)cnc23)c(OC)c1
InChIInChI=1S/C31H27F5N2O6/c1-4-44-15-16-10-24(42-2)26(25(11-16)43-3)19-9-8-17(20-13-18(31(34,35)36)14-37-28(19)20)12-23(30(40)41)38-29(39)27-21(32)6-5-7-22(27)33/h5-11,13-14,23H,4,12,15H2,1-3H3,(H,38,39)(H,40,41)/t23-/m0/s1
InChIKeyPSZRCBXJGWCABW-QHCPKHFHSA-N
MW618.56 g/mol
LogP6.18
Rot. Bonds11

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid (PubChem CID 146566916) has the molecular formula C31H27F5N2O6 and a molecular weight of 618.56 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid
PubChem CID146566916
Molecular FormulaC31H27F5N2O6
Molecular Weight618.56 g/mol
Exact Mass618.18
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cc(C(F)(F)F)cnc23)c(OC)c1
InChIInChI=1S/C31H27F5N2O6/c1-4-44-15-16-10-24(42-2)26(25(11-16)43-3)19-9-8-17(20-13-18(31(34,35)36)14-37-28(19)20)12-23(30(40)41)38-29(39)27-21(32)6-5-7-22(27)33/h5-11,13-14,23H,4,12,15H2,1-3H3,(H,38,39)(H,40,41)/t23-/m0/s1
InChIKeyPSZRCBXJGWCABW-QHCPKHFHSA-N
XLogP6.18
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.56
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid (CID 146566916) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3cc(C(F)(F)F)cnc23)c(OC)c1.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid?
The InChIKey is PSZRCBXJGWCABW-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H27F5N2O6/c1-4-44-15-16-10-24(42-2)26(25(11-16)43-3)19-9-8-17(20-13-18(31(34,35)36)14-37-28(19)20)12-23(30(40)41)38-29(39)27-21(32)6-5-7-22(27)33/h5-11,13-14,23H,4,12,15H2,1-3H3,(H,38,39)(H,40,41)/t23-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid has a molecular weight of 618.56 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-3-(trifluoromethyl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).