propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C28H24F12N2O3 — CID 54188389

IUPACpropan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(F)(F)F)C[C@H]1C1CC1
InChIInChI=1S/C28H24F12N2O3/c1-13(2)45-24(44)42-20-6-5-16(25(29,30)31)10-19(20)22(11-21(42)15-3-4-15)41(23(43)28(38,39)40)12-14-7-17(26(32,33)34)9-18(8-14)27(35,36)37/h5-10,13,15,21-22H,3-4,11-12H2,1-2H3/t21-,22-/m0/s1
InChIKeyPGTHBWOMHHRKGU-VXKWHMMOSA-N
MW664.49 g/mol
LogP8.91
Rot. Bonds5

About propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 54188389) has the molecular formula C28H24F12N2O3 and a molecular weight of 664.49 g/mol. Its IUPAC name is propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID54188389
Molecular FormulaC28H24F12N2O3
Molecular Weight664.49 g/mol
Exact Mass664.16
IUPAC Namepropan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(F)(F)F)C[C@H]1C1CC1
InChIInChI=1S/C28H24F12N2O3/c1-13(2)45-24(44)42-20-6-5-16(25(29,30)31)10-19(20)22(11-21(42)15-3-4-15)41(23(43)28(38,39)40)12-14-7-17(26(32,33)34)9-18(8-14)27(35,36)37/h5-10,13,15,21-22H,3-4,11-12H2,1-2H3/t21-,22-/m0/s1
InChIKeyPGTHBWOMHHRKGU-VXKWHMMOSA-N
XLogP8.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.49
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 54188389) is propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)OC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C(F)(F)F)C[C@H]1C1CC1.
What is the InChIKey of propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is PGTHBWOMHHRKGU-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H24F12N2O3/c1-13(2)45-24(44)42-20-6-5-16(25(29,30)31)10-19(20)22(11-21(42)15-3-4-15)41(23(43)28(38,39)40)12-14-7-17(26(32,33)34)9-18(8-14)27(35,36)37/h5-10,13,15,21-22H,3-4,11-12H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 664.49 g/mol, XLogP of 8.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 54188389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).