N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide

C29H30ClF3N6O2 — CID 58674437

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
SMILESCN(C)CCNCc1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1
InChIInChI=1S/C29H30ClF3N6O2/c1-39(2)13-12-34-17-21-18-36-28(38-21)26-16-23(10-11-35-26)41-22-5-3-4-19(14-22)6-9-27(40)37-20-7-8-25(30)24(15-20)29(31,32)33/h3-5,7-8,10-11,14-16,18,34H,6,9,12-13,17H2,1-2H3,(H,36,38)(H,37,40)
InChIKeyAOYLWHMZMLYWJL-UHFFFAOYSA-N
MW587.05 g/mol
LogP6.16
Rot. Bonds12

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide (PubChem CID 58674437) has the molecular formula C29H30ClF3N6O2 and a molecular weight of 587.05 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
PubChem CID58674437
Molecular FormulaC29H30ClF3N6O2
Molecular Weight587.05 g/mol
Exact Mass586.21
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide
SMILESCN(C)CCNCc1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1
InChIInChI=1S/C29H30ClF3N6O2/c1-39(2)13-12-34-17-21-18-36-28(38-21)26-16-23(10-11-35-26)41-22-5-3-4-19(14-22)6-9-27(40)37-20-7-8-25(30)24(15-20)29(31,32)33/h3-5,7-8,10-11,14-16,18,34H,6,9,12-13,17H2,1-2H3,(H,36,38)(H,37,40)
InChIKeyAOYLWHMZMLYWJL-UHFFFAOYSA-N
XLogP6.16
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.05
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide (CID 58674437) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide is CN(C)CCNCc1cnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)[nH]1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
The InChIKey is AOYLWHMZMLYWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O2/c1-39(2)13-12-34-17-21-18-36-28(38-21)26-16-23(10-11-35-26)41-22-5-3-4-19(14-22)6-9-27(40)37-20-7-8-25(30)24(15-20)29(31,32)33/h3-5,7-8,10-11,14-16,18,34H,6,9,12-13,17H2,1-2H3,(H,36,38)(H,37,40).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide has a molecular weight of 587.05 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-[5-[[2-(dimethylamino)ethylamino]methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]propanamide is sourced from PubChem (CID 58674437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).