2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine

C29H36ClF4N5O3 — CID 169241034

IUPAC2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine
SMILESC=O.CCOc1c(C)cc(CCNC=O)nc1-c1ccc(F)cc1.CN.Cc1cc(Cl)c(N)c(/C=C(\N)C(F)(F)F)c1
InChIInChI=1S/C17H19FN2O2.C10H10ClF3N2.CH5N.CH2O/c1-3-22-17-12(2)10-15(8-9-19-11-21)20-16(17)13-4-6-14(18)7-5-13;1-5-2-6(9(16)7(11)3-5)4-8(15)10(12,13)14;2*1-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,21);2-4H,15-16H2,1H3;2H2,1H3;1H2/b;8-4-;;
InChIKeyHEPDXVSDFRZTCD-AIQWLTKISA-N
MW614.08 g/mol
LogP5.37
Rot. Bonds8

About 2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine

2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine (PubChem CID 169241034) has the molecular formula C29H36ClF4N5O3 and a molecular weight of 614.08 g/mol. Its IUPAC name is 2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine.

Molecular Properties

Compound Name2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine
PubChem CID169241034
Molecular FormulaC29H36ClF4N5O3
Molecular Weight614.08 g/mol
Exact Mass613.24
IUPAC Name2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine
SMILESC=O.CCOc1c(C)cc(CCNC=O)nc1-c1ccc(F)cc1.CN.Cc1cc(Cl)c(N)c(/C=C(\N)C(F)(F)F)c1
InChIInChI=1S/C17H19FN2O2.C10H10ClF3N2.CH5N.CH2O/c1-3-22-17-12(2)10-15(8-9-19-11-21)20-16(17)13-4-6-14(18)7-5-13;1-5-2-6(9(16)7(11)3-5)4-8(15)10(12,13)14;2*1-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,21);2-4H,15-16H2,1H3;2H2,1H3;1H2/b;8-4-;;
InChIKeyHEPDXVSDFRZTCD-AIQWLTKISA-N
XLogP5.37
TPSA146.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.08
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6-Phenoxypyridin-2-yl)methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanimidate
CID 20571383
2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-difluoro-N-methylpropan-1-amine
CID 124035992
2-[2-[3-[(2-Chloro-6-fluorophenyl)methoxy]-2-pyridinyl]-4-methylphenyl]guanidine
CID 140376583
[2-[3-[(2-Chlorophenyl)methoxy]-2-pyridinyl]-4-(trifluoromethyl)phenyl]urea
CID 142715561
[2-[3-[(4-Chlorophenyl)methoxy]-2-pyridinyl]-4-(trifluoromethyl)phenyl]urea
CID 142715629
[2-[3-[(3-Chlorophenyl)methoxy]-2-pyridinyl]-4-(trifluoromethyl)phenyl]urea
CID 142715651
[2-[3-[(3-Chlorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]urea
CID 142715672
N-[2-[7-(3-chloro-4-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]-1-[3-(trifluoromethyl)quinolin-6-yl]ethenamine;ethane;formamide
CID 156718009
N-ethenyl-2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropan-1-amine;(1Z)-1-(2-ethyl-4-methylphenyl)-2-methylbuta-1,3-dien-1-amine;formaldehyde;methanamine
CID 156718289
N-[2-cyclopropyl-2-[7-(3,4-difluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline
CID 156809913
4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline;(Z)-prop-1-en-1-amine
CID 156809919
N-[2-cyclopropyl-2-[7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]ethyl]formamide;ethane;4-methyl-2-(methyliminomethyl)aniline
CID 156809945

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine?
The IUPAC name of 2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine (CID 169241034) is 2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine.
What is the SMILES notation for 2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine?
The canonical SMILES for 2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine is C=O.CCOc1c(C)cc(CCNC=O)nc1-c1ccc(F)cc1.CN.Cc1cc(Cl)c(N)c(/C=C(\N)C(F)(F)F)c1.
What is the InChIKey of 2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine?
The InChIKey is HEPDXVSDFRZTCD-AIQWLTKISA-N. The full InChI is InChI=1S/C17H19FN2O2.C10H10ClF3N2.CH5N.CH2O/c1-3-22-17-12(2)10-15(8-9-19-11-21)20-16(17)13-4-6-14(18)7-5-13;1-5-2-6(9(16)7(11)3-5)4-8(15)10(12,13)14;2*1-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,19,21);2-4H,15-16H2,1H3;2H2,1H3;1H2/b;8-4-;;.
What are the key properties of 2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine?
2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine has a molecular weight of 614.08 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine is sourced from PubChem (CID 169241034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).