4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate

C35H29ClF3N5O4 — CID 162622179

IUPAC4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate
SMILESC#CCOc1ccc2nc(C(=O)Nc3ccc(C(=O)OC)nc3)nc(-c3ccc(C(C)C)cc3)c2c1.Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H24N4O4.C7H5ClF3N/c1-5-14-36-21-11-13-23-22(15-21)25(19-8-6-18(7-9-19)17(2)3)32-26(31-23)27(33)30-20-10-12-24(29-16-20)28(34)35-4;8-6-2-1-4(12)3-5(6)7(9,10)11/h1,6-13,15-17H,14H2,2-4H3,(H,30,33);1-3H,12H2
InChIKeyLUZDTLGYDJXJHX-UHFFFAOYSA-N
MW676.10 g/mol
LogP7.81
Rot. Bonds7

About 4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate

4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 162622179) has the molecular formula C35H29ClF3N5O4 and a molecular weight of 676.10 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate
PubChem CID162622179
Molecular FormulaC35H29ClF3N5O4
Molecular Weight676.10 g/mol
Exact Mass675.19
IUPAC Name4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate
SMILESC#CCOc1ccc2nc(C(=O)Nc3ccc(C(=O)OC)nc3)nc(-c3ccc(C(C)C)cc3)c2c1.Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H24N4O4.C7H5ClF3N/c1-5-14-36-21-11-13-23-22(15-21)25(19-8-6-18(7-9-19)17(2)3)32-26(31-23)27(33)30-20-10-12-24(29-16-20)28(34)35-4;8-6-2-1-4(12)3-5(6)7(9,10)11/h1,6-13,15-17H,14H2,2-4H3,(H,30,33);1-3H,12H2
InChIKeyLUZDTLGYDJXJHX-UHFFFAOYSA-N
XLogP7.81
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.10
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate?
The IUPAC name of 4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate (CID 162622179) is 4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate is C#CCOc1ccc2nc(C(=O)Nc3ccc(C(=O)OC)nc3)nc(-c3ccc(C(C)C)cc3)c2c1.Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate?
The InChIKey is LUZDTLGYDJXJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4.C7H5ClF3N/c1-5-14-36-21-11-13-23-22(15-21)25(19-8-6-18(7-9-19)17(2)3)32-26(31-23)27(33)30-20-10-12-24(29-16-20)28(34)35-4;8-6-2-1-4(12)3-5(6)7(9,10)11/h1,6-13,15-17H,14H2,2-4H3,(H,30,33);1-3H,12H2.
What are the key properties of 4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate?
4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 676.10 g/mol, XLogP of 7.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)aniline;methyl 5-[[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazoline-2-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 162622179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).