N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline

C31H35F7N4O2 — CID 156809885

IUPACN-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline
SMILESC/N=C/c1cc(C)cc(OC(F)(F)F)c1N.CCCC(CNC=O)c1cc(C)c(CCC(F)(F)F)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H24F4N2O.C10H11F3N2O/c1-3-4-16(12-26-13-28)19-11-14(2)18(9-10-21(23,24)25)20(27-19)15-5-7-17(22)8-6-15;1-6-3-7(5-15-2)9(14)8(4-6)16-10(11,12)13/h5-8,11,13,16H,3-4,9-10,12H2,1-2H3,(H,26,28);3-5H,14H2,1-2H3/b;15-5+
InChIKeyADEGJEWUJRMFKP-GBBWYMQHSA-N
MW628.63 g/mol
LogP7.85
Rot. Bonds11

About N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline

N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline (PubChem CID 156809885) has the molecular formula C31H35F7N4O2 and a molecular weight of 628.63 g/mol. Its IUPAC name is N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline
PubChem CID156809885
Molecular FormulaC31H35F7N4O2
Molecular Weight628.63 g/mol
Exact Mass628.26
IUPAC NameN-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline
SMILESC/N=C/c1cc(C)cc(OC(F)(F)F)c1N.CCCC(CNC=O)c1cc(C)c(CCC(F)(F)F)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H24F4N2O.C10H11F3N2O/c1-3-4-16(12-26-13-28)19-11-14(2)18(9-10-21(23,24)25)20(27-19)15-5-7-17(22)8-6-15;1-6-3-7(5-15-2)9(14)8(4-6)16-10(11,12)13/h5-8,11,13,16H,3-4,9-10,12H2,1-2H3,(H,26,28);3-5H,14H2,1-2H3/b;15-5+
InChIKeyADEGJEWUJRMFKP-GBBWYMQHSA-N
XLogP7.85
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(E)-2-[6-[(E)-2-[3-methoxy-4-(methylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-N-methylaniline
CID 16664222
tert-butyl N-[2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(5-methoxypyridin-2-yl)-1-phenylethyl]carbamate
CID 58920793
1-(4-Ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58921203
(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 71137715
N-[2-[6-(4-fluorophenyl)-4-methylquinolin-8-yl]oxyethyl]acetamide
CID 71181310
2-(N-ethyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxy-N-(1-pyridin-3-ylethenyl)aniline
CID 89347803
3-[1-[5-(2,4-Difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide
CID 89347906
N-[2-[6-(2-fluorophenyl)-2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-methylquinolin-8-yl]oxyethyl]acetamide
CID 89348161
(4E)-6-(4-fluorophenyl)-8-methoxy-3-methyl-4-pentylidene-2-pyridin-3-yl-2,3-dihydro-1H-quinoline
CID 123323192
(4E)-4-[(2-ethenylpiperidin-3-yl)methylidene]-6-(2-fluoro-3-methylphenyl)-8-methoxy-2-pyridin-3-yl-2,3-dihydro-1H-quinoline
CID 123337710
5-ethyl-7-(3-fluorophenyl)-9-methoxy-2-pyridin-2-yl-3H-1-benzazepine
CID 123507676
N-butyl-6-(4-fluorocyclohexa-2,4-dien-1-yl)-8-methoxy-2-(2,3,4,5-tetrahydropyridin-3-yl)quinolin-4-amine
CID 123551125

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline?
The IUPAC name of N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline (CID 156809885) is N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline?
The canonical SMILES for N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline is C/N=C/c1cc(C)cc(OC(F)(F)F)c1N.CCCC(CNC=O)c1cc(C)c(CCC(F)(F)F)c(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline?
The InChIKey is ADEGJEWUJRMFKP-GBBWYMQHSA-N. The full InChI is InChI=1S/C21H24F4N2O.C10H11F3N2O/c1-3-4-16(12-26-13-28)19-11-14(2)18(9-10-21(23,24)25)20(27-19)15-5-7-17(22)8-6-15;1-6-3-7(5-15-2)9(14)8(4-6)16-10(11,12)13/h5-8,11,13,16H,3-4,9-10,12H2,1-2H3,(H,26,28);3-5H,14H2,1-2H3/b;15-5+.
What are the key properties of N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline?
N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline has a molecular weight of 628.63 g/mol, XLogP of 7.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline is sourced from PubChem (CID 156809885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).