4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol

C44H30Cl4F6N6O3 — CID 157214544

IUPAC4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol
SMILESNc1cc(Cl)ccn1.O=Cc1ccc(Cl)c(C(F)(F)F)c1.Oc1c(C(Nc2cc(Cl)ccn2)c2ccc(Cl)c(C(F)(F)F)c2)ccc2cccnc12.Oc1cccc2cccnc12
InChIInChI=1S/C22H14Cl2F3N3O.C9H7NO.C8H4ClF3O.C5H5ClN2/c23-14-7-9-28-18(11-14)30-19(13-4-6-17(24)16(10-13)22(25,26)27)15-5-3-12-2-1-8-29-20(12)21(15)31;11-8-5-1-3-7-4-2-6-10-9(7)8;9-7-2-1-5(4-13)3-6(7)8(10,11)12;6-4-1-2-8-5(7)3-4/h1-11,19,31H,(H,28,30);1-6,11H;1-4H;1-3H,(H2,7,8)
InChIKeyASGOSARUTIOLRK-UHFFFAOYSA-N
MW946.56 g/mol
LogP13.29
Rot. Bonds5

About 4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol

4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol (PubChem CID 157214544) has the molecular formula C44H30Cl4F6N6O3 and a molecular weight of 946.56 g/mol. Its IUPAC name is 4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol.

Molecular Properties

Compound Name4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol
PubChem CID157214544
Molecular FormulaC44H30Cl4F6N6O3
Molecular Weight946.56 g/mol
Exact Mass944.10
IUPAC Name4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol
SMILESNc1cc(Cl)ccn1.O=Cc1ccc(Cl)c(C(F)(F)F)c1.Oc1c(C(Nc2cc(Cl)ccn2)c2ccc(Cl)c(C(F)(F)F)c2)ccc2cccnc12.Oc1cccc2cccnc12
InChIInChI=1S/C22H14Cl2F3N3O.C9H7NO.C8H4ClF3O.C5H5ClN2/c23-14-7-9-28-18(11-14)30-19(13-4-6-17(24)16(10-13)22(25,26)27)15-5-3-12-2-1-8-29-20(12)21(15)31;11-8-5-1-3-7-4-2-6-10-9(7)8;9-7-2-1-5(4-13)3-6(7)8(10,11)12;6-4-1-2-8-5(7)3-4/h1-11,19,31H,(H,28,30);1-6,11H;1-4H;1-3H,(H2,7,8)
InChIKeyASGOSARUTIOLRK-UHFFFAOYSA-N
XLogP13.29
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.56
LogP ≤ 513.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol?
The IUPAC name of 4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol (CID 157214544) is 4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol.
What is the SMILES notation for 4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol?
The canonical SMILES for 4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol is Nc1cc(Cl)ccn1.O=Cc1ccc(Cl)c(C(F)(F)F)c1.Oc1c(C(Nc2cc(Cl)ccn2)c2ccc(Cl)c(C(F)(F)F)c2)ccc2cccnc12.Oc1cccc2cccnc12.
What is the InChIKey of 4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol?
The InChIKey is ASGOSARUTIOLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O.C9H7NO.C8H4ClF3O.C5H5ClN2/c23-14-7-9-28-18(11-14)30-19(13-4-6-17(24)16(10-13)22(25,26)27)15-5-3-12-2-1-8-29-20(12)21(15)31;11-8-5-1-3-7-4-2-6-10-9(7)8;9-7-2-1-5(4-13)3-6(7)8(10,11)12;6-4-1-2-8-5(7)3-4/h1-11,19,31H,(H,28,30);1-6,11H;1-4H;1-3H,(H2,7,8).
What are the key properties of 4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol?
4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol has a molecular weight of 946.56 g/mol, XLogP of 13.29, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyridin-2-amine;7-[[(4-chloro-2-pyridinyl)amino]-[4-chloro-3-(trifluoromethyl)phenyl]methyl]quinolin-8-ol;4-chloro-3-(trifluoromethyl)benzaldehyde;quinolin-8-ol is sourced from PubChem (CID 157214544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).