2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide

C32H35F4N3O3 — CID 156809941

IUPAC2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide
SMILESC=C.NC=O.[H]/N=C\C=C/c1cc(CC(O)c2cc(C)c(OCC(F)(F)F)c(-c3ccc(F)cc3)n2)cc(C)c1C1CC1
InChIInChI=1S/C29H28F4N2O2.C2H4.CH3NO/c1-17-12-19(14-22(4-3-11-34)26(17)20-5-6-20)15-25(36)24-13-18(2)28(37-16-29(31,32)33)27(35-24)21-7-9-23(30)10-8-21;1-2;2-1-3/h3-4,7-14,20,25,34,36H,5-6,15-16H2,1-2H3;1-2H2;1H,(H2,2,3)/b4-3-,34-11-;;
InChIKeyILKJTLVLMWTBPK-LZGOXLDTSA-N
MW585.64 g/mol
LogP7.17
Rot. Bonds9

About 2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide

2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide (PubChem CID 156809941) has the molecular formula C32H35F4N3O3 and a molecular weight of 585.64 g/mol. Its IUPAC name is 2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide.

Molecular Properties

Compound Name2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide
PubChem CID156809941
Molecular FormulaC32H35F4N3O3
Molecular Weight585.64 g/mol
Exact Mass585.26
IUPAC Name2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide
SMILESC=C.NC=O.[H]/N=C\C=C/c1cc(CC(O)c2cc(C)c(OCC(F)(F)F)c(-c3ccc(F)cc3)n2)cc(C)c1C1CC1
InChIInChI=1S/C29H28F4N2O2.C2H4.CH3NO/c1-17-12-19(14-22(4-3-11-34)26(17)20-5-6-20)15-25(36)24-13-18(2)28(37-16-29(31,32)33)27(35-24)21-7-9-23(30)10-8-21;1-2;2-1-3/h3-4,7-14,20,25,34,36H,5-6,15-16H2,1-2H3;1-2H2;1H,(H2,2,3)/b4-3-,34-11-;;
InChIKeyILKJTLVLMWTBPK-LZGOXLDTSA-N
XLogP7.17
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[2,3-difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol
CID 70263619
7-[2,3-Difluoro-4-[4-(5-prop-2-enoxy-2-pyridinyl)phenyl]phenyl]hept-6-en-2-ol
CID 70263620
2-[2-(Difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine
CID 89009250
1-[5-(2-Aminoethoxy)-6-(4-fluorophenyl)-2-pyridinyl]ethanol
CID 117933452
1-[5-(2-Aminoethoxy)-6-(4-fluorophenyl)pyridin-2-yl]-2,2,2-trifluoroethanol
CID 117936752
2-Amino-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]ethanol
CID 144580042
2-Amino-1-cyclopropyl-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]ethanol
CID 144795621
Ethane;1-[[4-ethyl-2-(4-fluoro-3-methylphenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]oxy]propan-2-one
CID 144796115
3-Amino-1,1,1-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]propan-2-ol;ethane;propane
CID 144796137
3-Amino-1,1,1-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]propan-2-ol
CID 144796138
ethane;N-[2-[4-ethyl-6-(4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide
CID 145146002
[5-[[4-Cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-fluoro-2-pyridinyl]methanol
CID 146669421

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide?
The IUPAC name of 2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide (CID 156809941) is 2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide.
What is the SMILES notation for 2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide?
The canonical SMILES for 2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide is C=C.NC=O.[H]/N=C\C=C/c1cc(CC(O)c2cc(C)c(OCC(F)(F)F)c(-c3ccc(F)cc3)n2)cc(C)c1C1CC1.
What is the InChIKey of 2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide?
The InChIKey is ILKJTLVLMWTBPK-LZGOXLDTSA-N. The full InChI is InChI=1S/C29H28F4N2O2.C2H4.CH3NO/c1-17-12-19(14-22(4-3-11-34)26(17)20-5-6-20)15-25(36)24-13-18(2)28(37-16-29(31,32)33)27(35-24)21-7-9-23(30)10-8-21;1-2;2-1-3/h3-4,7-14,20,25,34,36H,5-6,15-16H2,1-2H3;1-2H2;1H,(H2,2,3)/b4-3-,34-11-;;.
What are the key properties of 2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide?
2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide has a molecular weight of 585.64 g/mol, XLogP of 7.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide is sourced from PubChem (CID 156809941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).