dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride

C33H37Cl4F6N5O2 — CID 158943435

IUPACdichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride
SMILESCCN(CC)CC.Cl.ClCCl.Nc1cccc(C(F)(F)F)c1.O=C(Cl)c1ccncc1.O=C(Nc1cccc(C(F)(F)F)c1)c1ccncc1
InChIInChI=1S/C13H9F3N2O.C7H6F3N.C6H4ClNO.C6H15N.CH2Cl2.ClH/c14-13(15,16)10-2-1-3-11(8-10)18-12(19)9-4-6-17-7-5-9;8-7(9,10)5-2-1-3-6(11)4-5;7-6(9)5-1-3-8-4-2-5;1-4-7(5-2)6-3;2-1-3;/h1-8H,(H,18,19);1-4H,11H2;1-4H;4-6H2,1-3H3;1H2;1H
InChIKeyTVVNBKBYLPLJFL-UHFFFAOYSA-N
MW791.49 g/mol
LogP10.29
Rot. Bonds6

About dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride

dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride (PubChem CID 158943435) has the molecular formula C33H37Cl4F6N5O2 and a molecular weight of 791.49 g/mol. Its IUPAC name is dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Namedichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride
PubChem CID158943435
Molecular FormulaC33H37Cl4F6N5O2
Molecular Weight791.49 g/mol
Exact Mass789.16
IUPAC Namedichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride
SMILESCCN(CC)CC.Cl.ClCCl.Nc1cccc(C(F)(F)F)c1.O=C(Cl)c1ccncc1.O=C(Nc1cccc(C(F)(F)F)c1)c1ccncc1
InChIInChI=1S/C13H9F3N2O.C7H6F3N.C6H4ClNO.C6H15N.CH2Cl2.ClH/c14-13(15,16)10-2-1-3-11(8-10)18-12(19)9-4-6-17-7-5-9;8-7(9,10)5-2-1-3-6(11)4-5;7-6(9)5-1-3-8-4-2-5;1-4-7(5-2)6-3;2-1-3;/h1-8H,(H,18,19);1-4H,11H2;1-4H;4-6H2,1-3H3;1H2;1H
InChIKeyTVVNBKBYLPLJFL-UHFFFAOYSA-N
XLogP10.29
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.49
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(trifluoromethyl)benzoyl]amino]benzoyl chloride
CID 23150017
4-(aminomethyl)-N-[3-(trifluoromethyl)phenyl]benzamide;dihydrochloride
CID 165436567
tert-butyl N-(3-aminophenyl)carbamate;tert-butyl N-[3-[(4-formylbenzoyl)amino]phenyl]carbamate;N,N-diethylethanamine;4-formylbenzoyl chloride
CID 158908586
3-[2-[ethyl(propyl)amino]ethylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 143912635
4-(diethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2666437
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140
1-N-(pyridin-4-ylmethyl)-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109055233
4-methylsulfinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 51191508
5-amino-2-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28543225
3-(diethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109030749
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
N-[2-(diethylamino)-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 23149648

Frequently Asked Questions

What is the IUPAC name of dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride?
The IUPAC name of dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride (CID 158943435) is dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride.
What is the SMILES notation for dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride?
The canonical SMILES for dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride is CCN(CC)CC.Cl.ClCCl.Nc1cccc(C(F)(F)F)c1.O=C(Cl)c1ccncc1.O=C(Nc1cccc(C(F)(F)F)c1)c1ccncc1.
What is the InChIKey of dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride?
The InChIKey is TVVNBKBYLPLJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O.C7H6F3N.C6H4ClNO.C6H15N.CH2Cl2.ClH/c14-13(15,16)10-2-1-3-11(8-10)18-12(19)9-4-6-17-7-5-9;8-7(9,10)5-2-1-3-6(11)4-5;7-6(9)5-1-3-8-4-2-5;1-4-7(5-2)6-3;2-1-3;/h1-8H,(H,18,19);1-4H,11H2;1-4H;4-6H2,1-3H3;1H2;1H.
What are the key properties of dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride?
dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride has a molecular weight of 791.49 g/mol, XLogP of 10.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;N,N-diethylethanamine;pyridine-4-carbonyl chloride;3-(trifluoromethyl)aniline;N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 158943435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).