(S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

C25H21Cl2F3N4O2 — CID 138805769

IUPAC(S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2nc(N3CCC3)c(OCC(F)(F)F)c(Cl)c2c1
InChIInChI=1S/C25H21Cl2F3N4O2/c1-33-14-31-12-20(33)25(35,15-3-6-17(26)7-4-15)16-5-8-19-18(11-16)21(27)22(36-13-24(28,29)30)23(32-19)34-9-2-10-34/h3-8,11-12,14,35H,2,9-10,13H2,1H3/t25-/m0/s1
InChIKeyHROYGVAROYMWMX-VWLOTQADSA-N
MW537.37 g/mol
LogP5.71
Rot. Bonds6

About (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

(S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 138805769) has the molecular formula C25H21Cl2F3N4O2 and a molecular weight of 537.37 g/mol. Its IUPAC name is (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
PubChem CID138805769
Molecular FormulaC25H21Cl2F3N4O2
Molecular Weight537.37 g/mol
Exact Mass536.10
IUPAC Name(S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2nc(N3CCC3)c(OCC(F)(F)F)c(Cl)c2c1
InChIInChI=1S/C25H21Cl2F3N4O2/c1-33-14-31-12-20(33)25(35,15-3-6-17(26)7-4-15)16-5-8-19-18(11-16)21(27)22(36-13-24(28,29)30)23(32-19)34-9-2-10-34/h3-8,11-12,14,35H,2,9-10,13H2,1H3/t25-/m0/s1
InChIKeyHROYGVAROYMWMX-VWLOTQADSA-N
XLogP5.71
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.37
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (CID 138805769) is (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is Cn1cncc1[C@](O)(c1ccc(Cl)cc1)c1ccc2nc(N3CCC3)c(OCC(F)(F)F)c(Cl)c2c1.
What is the InChIKey of (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is HROYGVAROYMWMX-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O2/c1-33-14-31-12-20(33)25(35,15-3-6-17(26)7-4-15)16-5-8-19-18(11-16)21(27)22(36-13-24(28,29)30)23(32-19)34-9-2-10-34/h3-8,11-12,14,35H,2,9-10,13H2,1H3/t25-/m0/s1.
What are the key properties of (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
(S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 537.37 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-(azetidin-1-yl)-4-chloro-3-(2,2,2-trifluoroethoxy)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 138805769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).