N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide

C29H29F3N4O4 — CID 146370808

IUPACN-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILESCOc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3cc(C(F)(F)F)ccc3OC)n2)c1
InChIInChI=1S/C29H29F3N4O4/c1-17(20-12-22(38-3)15-23(13-20)39-4)34-28(37)26-11-19(16-36-9-8-33-18(36)2)10-25(35-26)24-14-21(29(30,31)32)6-7-27(24)40-5/h6-15,17H,16H2,1-5H3,(H,34,37)
InChIKeyZQKIIKZCOYCSCF-UHFFFAOYSA-N
MW554.57 g/mol
LogP5.84
Rot. Bonds9

About N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide

N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (PubChem CID 146370808) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
PubChem CID146370808
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC NameN-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILESCOc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3cc(C(F)(F)F)ccc3OC)n2)c1
InChIInChI=1S/C29H29F3N4O4/c1-17(20-12-22(38-3)15-23(13-20)39-4)34-28(37)26-11-19(16-36-9-8-33-18(36)2)10-25(35-26)24-14-21(29(30,31)32)6-7-27(24)40-5/h6-15,17H,16H2,1-5H3,(H,34,37)
InChIKeyZQKIIKZCOYCSCF-UHFFFAOYSA-N
XLogP5.84
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (CID 146370808) is N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is COc1cc(OC)cc(C(C)NC(=O)c2cc(Cn3ccnc3C)cc(-c3cc(C(F)(F)F)ccc3OC)n2)c1.
What is the InChIKey of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The InChIKey is ZQKIIKZCOYCSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-17(20-12-22(38-3)15-23(13-20)39-4)34-28(37)26-11-19(16-36-9-8-33-18(36)2)10-25(35-26)24-14-21(29(30,31)32)6-7-27(24)40-5/h6-15,17H,16H2,1-5H3,(H,34,37).
What are the key properties of N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethoxyphenyl)ethyl]-6-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 146370808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).