4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride

C33H32ClF3N4O2 — CID 44529915

IUPAC4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3ccc(C(F)(F)F)cc3)cnc2c1.Cl
InChIInChI=1S/C33H31F3N4O2.ClH/c1-19-29(20(2)42-40-19)22-12-15-24-28(16-22)37-18-25(30(24)39-27-9-7-6-8-26(27)32(3,4)5)31(41)38-17-21-10-13-23(14-11-21)33(34,35)36;/h6-16,18H,17H2,1-5H3,(H,37,39)(H,38,41);1H
InChIKeyRDHJFFJZJCBSGI-UHFFFAOYSA-N
MW609.09 g/mol
LogP8.92
Rot. Bonds6

About 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride

4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride (PubChem CID 44529915) has the molecular formula C33H32ClF3N4O2 and a molecular weight of 609.09 g/mol. Its IUPAC name is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride
PubChem CID44529915
Molecular FormulaC33H32ClF3N4O2
Molecular Weight609.09 g/mol
Exact Mass608.22
IUPAC Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3ccc(C(F)(F)F)cc3)cnc2c1.Cl
InChIInChI=1S/C33H31F3N4O2.ClH/c1-19-29(20(2)42-40-19)22-12-15-24-28(16-22)37-18-25(30(24)39-27-9-7-6-8-26(27)32(3,4)5)31(41)38-17-21-10-13-23(14-11-21)33(34,35)36;/h6-16,18H,17H2,1-5H3,(H,37,39)(H,38,41);1H
InChIKeyRDHJFFJZJCBSGI-UHFFFAOYSA-N
XLogP8.92
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.09
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride?
The IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride (CID 44529915) is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride is Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3ccc(C(F)(F)F)cc3)cnc2c1.Cl.
What is the InChIKey of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride?
The InChIKey is RDHJFFJZJCBSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O2.ClH/c1-19-29(20(2)42-40-19)22-12-15-24-28(16-22)37-18-25(30(24)39-27-9-7-6-8-26(27)32(3,4)5)31(41)38-17-21-10-13-23(14-11-21)33(34,35)36;/h6-16,18H,17H2,1-5H3,(H,37,39)(H,38,41);1H.
What are the key properties of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride?
4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride has a molecular weight of 609.09 g/mol, XLogP of 8.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44529915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).