ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide

C26H33F3N4O2 — CID 142815541

IUPACethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide
SMILESC=CNC.CC.CNC(=O)c1cc(OC2=CC=C(Nc3ccc(C)c(C(F)(F)F)c3)CC2)ccn1
InChIInChI=1S/C21H20F3N3O2.C3H7N.C2H6/c1-13-3-4-15(11-18(13)21(22,23)24)27-14-5-7-16(8-6-14)29-17-9-10-26-19(12-17)20(28)25-2;1-3-4-2;1-2/h3-5,7,9-12,27H,6,8H2,1-2H3,(H,25,28);3-4H,1H2,2H3;1-2H3
InChIKeyKSRNBROFMCSYNI-UHFFFAOYSA-N
MW490.57 g/mol
LogP6.20
Rot. Bonds6

About ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide

ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide (PubChem CID 142815541) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound Nameethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide
PubChem CID142815541
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Nameethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide
SMILESC=CNC.CC.CNC(=O)c1cc(OC2=CC=C(Nc3ccc(C)c(C(F)(F)F)c3)CC2)ccn1
InChIInChI=1S/C21H20F3N3O2.C3H7N.C2H6/c1-13-3-4-15(11-18(13)21(22,23)24)27-14-5-7-16(8-6-14)29-17-9-10-26-19(12-17)20(28)25-2;1-3-4-2;1-2/h3-5,7,9-12,27H,6,8H2,1-2H3,(H,25,28);3-4H,1H2,2H3;1-2H3
InChIKeyKSRNBROFMCSYNI-UHFFFAOYSA-N
XLogP6.20
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide
CID 159662524
N-methyl-4-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 142963034
4-(4-aminocyclohexa-1,3-dien-1-yl)oxy-N-methylpyridine-2-carboxamide
CID 163446096
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464
4-(5-hydrazinyl-2-methylphenoxy)-N-methylpyridine-2-carboxamide
CID 86069287
4-[2-[4-bromo-3-(trifluoromethyl)anilino]-5-carbamoylphenoxy]-N-methylpyridine-2-carboxamide
CID 173024699
4-[4-[[4-(2-ethenylimidazol-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58263508
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
4-[[3-[4-(iodomethyl)-3-(trifluoromethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89406247
1-N'-[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-1-N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 154633283
3-methyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]benzoic acid
CID 107672806

Frequently Asked Questions

What is the IUPAC name of ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide?
The IUPAC name of ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide (CID 142815541) is ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide?
The canonical SMILES for ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide is C=CNC.CC.CNC(=O)c1cc(OC2=CC=C(Nc3ccc(C)c(C(F)(F)F)c3)CC2)ccn1.
What is the InChIKey of ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide?
The InChIKey is KSRNBROFMCSYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2.C3H7N.C2H6/c1-13-3-4-15(11-18(13)21(22,23)24)27-14-5-7-16(8-6-14)29-17-9-10-26-19(12-17)20(28)25-2;1-3-4-2;1-2/h3-5,7,9-12,27H,6,8H2,1-2H3,(H,25,28);3-4H,1H2,2H3;1-2H3.
What are the key properties of ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide?
ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylethenamine;N-methyl-4-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexa-1,3-dien-1-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 142815541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).