(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid

C24H20F6N2O8 — CID 21338746

IUPAC(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(C(=O)O)c(C(=O)O)cc21
InChIInChI=1S/C24H20F6N2O8/c1-10-3-17(16-7-14(19(33)34)15(20(35)36)8-18(16)32(10)21(37)38)31(22(39)40-2)9-11-4-12(23(25,26)27)6-13(5-11)24(28,29)30/h4-8,10,17H,3,9H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t10-,17+/m1/s1
InChIKeyANPBOISEUINWQC-QGHHPUGFSA-N
MW578.42 g/mol
LogP5.71
Rot. Bonds5

About (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid

(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid (PubChem CID 21338746) has the molecular formula C24H20F6N2O8 and a molecular weight of 578.42 g/mol. Its IUPAC name is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid
PubChem CID21338746
Molecular FormulaC24H20F6N2O8
Molecular Weight578.42 g/mol
Exact Mass578.11
IUPAC Name(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(C(=O)O)c(C(=O)O)cc21
InChIInChI=1S/C24H20F6N2O8/c1-10-3-17(16-7-14(19(33)34)15(20(35)36)8-18(16)32(10)21(37)38)31(22(39)40-2)9-11-4-12(23(25,26)27)6-13(5-11)24(28,29)30/h4-8,10,17H,3,9H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t10-,17+/m1/s1
InChIKeyANPBOISEUINWQC-QGHHPUGFSA-N
XLogP5.71
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.42
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid?
The IUPAC name of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid (CID 21338746) is (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid.
What is the SMILES notation for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid?
The canonical SMILES for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(C(=O)O)c(C(=O)O)cc21.
What is the InChIKey of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid?
The InChIKey is ANPBOISEUINWQC-QGHHPUGFSA-N. The full InChI is InChI=1S/C24H20F6N2O8/c1-10-3-17(16-7-14(19(33)34)15(20(35)36)8-18(16)32(10)21(37)38)31(22(39)40-2)9-11-4-12(23(25,26)27)6-13(5-11)24(28,29)30/h4-8,10,17H,3,9H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)/t10-,17+/m1/s1.
What are the key properties of (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid?
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid has a molecular weight of 578.42 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-3,4-dihydro-2H-quinoline-1,6,7-tricarboxylic acid is sourced from PubChem (CID 21338746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).