3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide

C27H19Cl2F6N3OS — CID 46081347

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H19Cl2F6N3OS/c28-22-2-1-3-23(29)21(22)14-40-9-8-37-25(39)24-13-36-15-38(24)20-6-4-16(5-7-20)17-10-18(26(30,31)32)12-19(11-17)27(33,34)35/h1-7,10-13,15H,8-9,14H2,(H,37,39)
InChIKeyDVNCSLIRAXQCEN-UHFFFAOYSA-N
MW618.43 g/mol
LogP8.55
Rot. Bonds8

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide

3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide (PubChem CID 46081347) has the molecular formula C27H19Cl2F6N3OS and a molecular weight of 618.43 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide
PubChem CID46081347
Molecular FormulaC27H19Cl2F6N3OS
Molecular Weight618.43 g/mol
Exact Mass617.05
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide
SMILESO=C(NCCSCc1c(Cl)cccc1Cl)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H19Cl2F6N3OS/c28-22-2-1-3-23(29)21(22)14-40-9-8-37-25(39)24-13-36-15-38(24)20-6-4-16(5-7-20)17-10-18(26(30,31)32)12-19(11-17)27(33,34)35/h1-7,10-13,15H,8-9,14H2,(H,37,39)
InChIKeyDVNCSLIRAXQCEN-UHFFFAOYSA-N
XLogP8.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.43
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide (CID 46081347) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide is O=C(NCCSCc1c(Cl)cccc1Cl)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide?
The InChIKey is DVNCSLIRAXQCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F6N3OS/c28-22-2-1-3-23(29)21(22)14-40-9-8-37-25(39)24-13-36-15-38(24)20-6-4-16(5-7-20)17-10-18(26(30,31)32)12-19(11-17)27(33,34)35/h1-7,10-13,15H,8-9,14H2,(H,37,39).
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide?
3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide has a molecular weight of 618.43 g/mol, XLogP of 8.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 46081347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).