[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol

C31H29ClF3N5O3 — CID 74223019

IUPAC[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(OC)nc3)c3cncn3C)cc2c(C(F)(F)F)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C31H29ClF3N5O3/c1-5-40(6-2)29-28(43-22-11-9-21(32)10-12-22)27(31(33,34)35)23-15-19(7-13-24(23)38-29)30(41,25-17-36-18-39(25)3)20-8-14-26(42-4)37-16-20/h7-18,41H,5-6H2,1-4H3
InChIKeyFZNXQPHQEMTZMH-UHFFFAOYSA-N
MW612.05 g/mol
LogP6.97
Rot. Bonds9

About [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol

[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 74223019) has the molecular formula C31H29ClF3N5O3 and a molecular weight of 612.05 g/mol. Its IUPAC name is [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
PubChem CID74223019
Molecular FormulaC31H29ClF3N5O3
Molecular Weight612.05 g/mol
Exact Mass611.19
IUPAC Name[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
SMILESCCN(CC)c1nc2ccc(C(O)(c3ccc(OC)nc3)c3cncn3C)cc2c(C(F)(F)F)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C31H29ClF3N5O3/c1-5-40(6-2)29-28(43-22-11-9-21(32)10-12-22)27(31(33,34)35)23-15-19(7-13-24(23)38-29)30(41,25-17-36-18-39(25)3)20-8-14-26(42-4)37-16-20/h7-18,41H,5-6H2,1-4H3
InChIKeyFZNXQPHQEMTZMH-UHFFFAOYSA-N
XLogP6.97
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.05
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol (CID 74223019) is [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol is CCN(CC)c1nc2ccc(C(O)(c3ccc(OC)nc3)c3cncn3C)cc2c(C(F)(F)F)c1Oc1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is FZNXQPHQEMTZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5O3/c1-5-40(6-2)29-28(43-22-11-9-21(32)10-12-22)27(31(33,34)35)23-15-19(7-13-24(23)38-29)30(41,25-17-36-18-39(25)3)20-8-14-26(42-4)37-16-20/h7-18,41H,5-6H2,1-4H3.
What are the key properties of [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
[3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 612.05 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenoxy)-2-(diethylamino)-4-(trifluoromethyl)quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74223019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).