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

C30H25ClF3N5O2 — CID 118031199

IUPAC[2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(OCc3ccccc3)c(Cl)c2c1
InChIInChI=1S/C30H25ClF3N5O2/c1-38-18-35-16-25(38)29(40,21-9-11-24(36-15-21)30(32,33)34)20-8-10-23-22(14-20)26(31)27(28(37-23)39-12-5-13-39)41-17-19-6-3-2-4-7-19/h2-4,6-11,14-16,18,40H,5,12-13,17H2,1H3
InChIKeyGZJQSTKPOJWKSS-UHFFFAOYSA-N
MW580.01 g/mol
LogP6.11
Rot. Bonds7

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

[2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118031199) has the molecular formula C30H25ClF3N5O2 and a molecular weight of 580.01 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118031199
Molecular FormulaC30H25ClF3N5O2
Molecular Weight580.01 g/mol
Exact Mass579.16
IUPAC Name[2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(OCc3ccccc3)c(Cl)c2c1
InChIInChI=1S/C30H25ClF3N5O2/c1-38-18-35-16-25(38)29(40,21-9-11-24(36-15-21)30(32,33)34)20-8-10-23-22(14-20)26(31)27(28(37-23)39-12-5-13-39)41-17-19-6-3-2-4-7-19/h2-4,6-11,14-16,18,40H,5,12-13,17H2,1H3
InChIKeyGZJQSTKPOJWKSS-UHFFFAOYSA-N
XLogP6.11
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.01
LogP ≤ 56.11
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-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118031199) is [2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(OCc3ccccc3)c(Cl)c2c1.
What is the InChIKey of [2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is GZJQSTKPOJWKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N5O2/c1-38-18-35-16-25(38)29(40,21-9-11-24(36-15-21)30(32,33)34)20-8-10-23-22(14-20)26(31)27(28(37-23)39-12-5-13-39)41-17-19-6-3-2-4-7-19/h2-4,6-11,14-16,18,40H,5,12-13,17H2,1H3.
What are the key properties of [2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[2-(azetidin-1-yl)-4-chloro-3-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 580.01 g/mol, XLogP of 6.11, 7 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-phenylmethoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118031199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).