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

C31H24ClF6N5O — CID 74221331

IUPAC[2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c2c1
InChIInChI=1S/C31H24ClF6N5O/c1-42-17-39-16-26(42)29(44,21-8-10-25(40-15-21)31(36,37)38)20-7-9-24-22(14-20)27(32)23(28(41-24)43-11-2-12-43)13-18-3-5-19(6-4-18)30(33,34)35/h3-10,14-17,44H,2,11-13H2,1H3
InChIKeyWWSUFOUIFRLOTO-UHFFFAOYSA-N
MW632.01 g/mol
LogP7.14
Rot. Bonds6

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

[2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 74221331) has the molecular formula C31H24ClF6N5O and a molecular weight of 632.01 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID74221331
Molecular FormulaC31H24ClF6N5O
Molecular Weight632.01 g/mol
Exact Mass631.16
IUPAC Name[2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c2c1
InChIInChI=1S/C31H24ClF6N5O/c1-42-17-39-16-26(42)29(44,21-8-10-25(40-15-21)31(36,37)38)20-7-9-24-22(14-20)27(32)23(28(41-24)43-11-2-12-43)13-18-3-5-19(6-4-18)30(33,34)35/h3-10,14-17,44H,2,11-13H2,1H3
InChIKeyWWSUFOUIFRLOTO-UHFFFAOYSA-N
XLogP7.14
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.01
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 74221331) is [2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]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-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCC3)c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c2c1.
What is the InChIKey of [2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is WWSUFOUIFRLOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF6N5O/c1-42-17-39-16-26(42)29(44,21-8-10-25(40-15-21)31(36,37)38)20-7-9-24-22(14-20)27(32)23(28(41-24)43-11-2-12-43)13-18-3-5-19(6-4-18)30(33,34)35/h3-10,14-17,44H,2,11-13H2,1H3.
What are the key properties of [2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 632.01 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-1-yl)-4-chloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 74221331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).