[4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C27H21ClF3N5O3 — CID 118022506

IUPAC[4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1OCc1cccnc1
InChIInChI=1S/C27H21ClF3N5O3/c1-36-15-33-13-22(36)26(37,18-6-8-21(34-12-18)27(29,30)31)17-5-7-20-19(10-17)23(28)24(25(35-20)38-2)39-14-16-4-3-9-32-11-16/h3-13,15,37H,14H2,1-2H3
InChIKeyFTCHNMUTSMGGIE-UHFFFAOYSA-N
MW555.94 g/mol
LogP5.30
Rot. Bonds7

About [4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118022506) has the molecular formula C27H21ClF3N5O3 and a molecular weight of 555.94 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118022506
Molecular FormulaC27H21ClF3N5O3
Molecular Weight555.94 g/mol
Exact Mass555.13
IUPAC Name[4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1OCc1cccnc1
InChIInChI=1S/C27H21ClF3N5O3/c1-36-15-33-13-22(36)26(37,18-6-8-21(34-12-18)27(29,30)31)17-5-7-20-19(10-17)23(28)24(25(35-20)38-2)39-14-16-4-3-9-32-11-16/h3-13,15,37H,14H2,1-2H3
InChIKeyFTCHNMUTSMGGIE-UHFFFAOYSA-N
XLogP5.30
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.94
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118022506) is [4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1OCc1cccnc1.
What is the InChIKey of [4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is FTCHNMUTSMGGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O3/c1-36-15-33-13-22(36)26(37,18-6-8-21(34-12-18)27(29,30)31)17-5-7-20-19(10-17)23(28)24(25(35-20)38-2)39-14-16-4-3-9-32-11-16/h3-13,15,37H,14H2,1-2H3.
What are the key properties of [4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 555.94 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-(pyridin-3-ylmethoxy)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118022506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).