[2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C29H22Cl2F3N5O2 — CID 86715463

IUPAC[2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(Oc3ccc(Cl)cc3)c(Cl)c2c1
InChIInChI=1S/C29H22Cl2F3N5O2/c1-38-16-35-15-24(38)28(40,18-4-10-23(36-14-18)29(32,33)34)17-3-9-22-21(13-17)25(31)26(27(37-22)39-11-2-12-39)41-20-7-5-19(30)6-8-20/h3-10,13-16,40H,2,11-12H2,1H3
InChIKeyMDPNKAIDFYRNEN-UHFFFAOYSA-N
MW600.43 g/mol
LogP6.98
Rot. Bonds6

About [2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 86715463) has the molecular formula C29H22Cl2F3N5O2 and a molecular weight of 600.43 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID86715463
Molecular FormulaC29H22Cl2F3N5O2
Molecular Weight600.43 g/mol
Exact Mass599.11
IUPAC Name[2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(Oc3ccc(Cl)cc3)c(Cl)c2c1
InChIInChI=1S/C29H22Cl2F3N5O2/c1-38-16-35-15-24(38)28(40,18-4-10-23(36-14-18)29(32,33)34)17-3-9-22-21(13-17)25(31)26(27(37-22)39-11-2-12-39)41-20-7-5-19(30)6-8-20/h3-10,13-16,40H,2,11-12H2,1H3
InChIKeyMDPNKAIDFYRNEN-UHFFFAOYSA-N
XLogP6.98
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.43
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 86715463) is [2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(Oc3ccc(Cl)cc3)c(Cl)c2c1.
What is the InChIKey of [2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is MDPNKAIDFYRNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F3N5O2/c1-38-16-35-15-24(38)28(40,18-4-10-23(36-14-18)29(32,33)34)17-3-9-22-21(13-17)25(31)26(27(37-22)39-11-2-12-39)41-20-7-5-19(30)6-8-20/h3-10,13-16,40H,2,11-12H2,1H3.
What are the key properties of [2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 600.43 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-1-yl)-4-chloro-3-(4-chlorophenoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 86715463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).