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

C81H54F18N6O12 — CID 157073927

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
SMILESCOc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.COc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.COc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12
InChIInChI=1S/3C27H18F6N2O4/c3*1-39-21-12-14(28)11-17(27(31,32)33)22(21)16-8-7-13(15-4-3-9-34-24(15)16)10-20(26(37)38)35-25(36)23-18(29)5-2-6-19(23)30/h3*2-9,11-12,20H,10H2,1H3,(H,35,36)(H,37,38)/t3*20-/m000/s1
InChIKeyACTCLWVXABAYOG-IEISWNCNSA-N
MW1645.32 g/mol
LogP17.32
Rot. Bonds21

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

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid (PubChem CID 157073927) has the molecular formula C81H54F18N6O12 and a molecular weight of 1645.32 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
PubChem CID157073927
Molecular FormulaC81H54F18N6O12
Molecular Weight1645.32 g/mol
Exact Mass1644.35
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
SMILESCOc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.COc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.COc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12
InChIInChI=1S/3C27H18F6N2O4/c3*1-39-21-12-14(28)11-17(27(31,32)33)22(21)16-8-7-13(15-4-3-9-34-24(15)16)10-20(26(37)38)35-25(36)23-18(29)5-2-6-19(23)30/h3*2-9,11-12,20H,10H2,1H3,(H,35,36)(H,37,38)/t3*20-/m000/s1
InChIKeyACTCLWVXABAYOG-IEISWNCNSA-N
XLogP17.32
TPSA265.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001645.32
LogP ≤ 517.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid (CID 157073927) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid is COc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.COc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.COc1cc(F)cc(C(F)(F)F)c1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
The InChIKey is ACTCLWVXABAYOG-IEISWNCNSA-N. The full InChI is InChI=1S/3C27H18F6N2O4/c3*1-39-21-12-14(28)11-17(27(31,32)33)22(21)16-8-7-13(15-4-3-9-34-24(15)16)10-20(26(37)38)35-25(36)23-18(29)5-2-6-19(23)30/h3*2-9,11-12,20H,10H2,1H3,(H,35,36)(H,37,38)/t3*20-/m000/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid has a molecular weight of 1645.32 g/mol, XLogP of 17.32, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 157073927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).