2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate

C19H15Cl2F3N4O3 — CID 162750527

IUPAC2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCC(F)(F)F)[C@@H]1[C@@H](O)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C19H15Cl2F3N4O3/c20-11-2-1-10-12(27-6-4-25-9-27)7-14(26-16(10)15(11)21)28-5-3-13(29)17(28)18(30)31-8-19(22,23)24/h1-2,4,6-7,9,13,17,29H,3,5,8H2/t13-,17-/m0/s1
InChIKeyPUULXZMGIJZMKY-GUYCJALGSA-N
MW475.25 g/mol
LogP3.77
Rot. Bonds4

About 2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate

2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate (PubChem CID 162750527) has the molecular formula C19H15Cl2F3N4O3 and a molecular weight of 475.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate
PubChem CID162750527
Molecular FormulaC19H15Cl2F3N4O3
Molecular Weight475.25 g/mol
Exact Mass474.05
IUPAC Name2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCC(F)(F)F)[C@@H]1[C@@H](O)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C19H15Cl2F3N4O3/c20-11-2-1-10-12(27-6-4-25-9-27)7-14(26-16(10)15(11)21)28-5-3-13(29)17(28)18(30)31-8-19(22,23)24/h1-2,4,6-7,9,13,17,29H,3,5,8H2/t13-,17-/m0/s1
InChIKeyPUULXZMGIJZMKY-GUYCJALGSA-N
XLogP3.77
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750893
methyl (2R,3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750287
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830
4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
CID 174164773
methyl (2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-2-carboxylate
CID 175441454
butyl (2S,3S)-1-[7,8-dichloro-4-[3-[2-[2-[(2S,3S)-3-hydroxy-2-propan-2-yloxycarbonylpyrrolidin-1-yl]-4-imidazol-1-yl-7-methylquinolin-8-yl]ethyl]imidazol-3-ium-1-yl]quinolin-2-yl]-3-hydroxypyrrolidine-2-carboxylate
CID 162750243
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014
[1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]methanesulfonamide
CID 162751460
(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
CID 162750282
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 162750903
methyl 2-[(2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-oxopyrrolidin-2-yl]acetate
CID 162750132

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate (CID 162750527) is 2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate is O=C(OCC(F)(F)F)[C@@H]1[C@@H](O)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of 2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate?
The InChIKey is PUULXZMGIJZMKY-GUYCJALGSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4O3/c20-11-2-1-10-12(27-6-4-25-9-27)7-14(26-16(10)15(11)21)28-5-3-13(29)17(28)18(30)31-8-19(22,23)24/h1-2,4,6-7,9,13,17,29H,3,5,8H2/t13-,17-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate?
2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate has a molecular weight of 475.25 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 162750527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).