2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine

C24H27ClFN3S — CID 11385229

IUPAC2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine
SMILESCN(CCSc1ncc(CCc2ccc(F)cc2)n1-c1ccc(Cl)cc1)CC1CC1
InChIInChI=1S/C24H27ClFN3S/c1-28(17-19-2-3-19)14-15-30-24-27-16-23(11-6-18-4-9-21(26)10-5-18)29(24)22-12-7-20(25)8-13-22/h4-5,7-10,12-13,16,19H,2-3,6,11,14-15,17H2,1H3
InChIKeyNPCYYYRPROQMKN-UHFFFAOYSA-N
MW444.02 g/mol
LogP5.88
Rot. Bonds10

About 2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine

2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine (PubChem CID 11385229) has the molecular formula C24H27ClFN3S and a molecular weight of 444.02 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine
PubChem CID11385229
Molecular FormulaC24H27ClFN3S
Molecular Weight444.02 g/mol
Exact Mass443.16
IUPAC Name2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine
SMILESCN(CCSc1ncc(CCc2ccc(F)cc2)n1-c1ccc(Cl)cc1)CC1CC1
InChIInChI=1S/C24H27ClFN3S/c1-28(17-19-2-3-19)14-15-30-24-27-16-23(11-6-18-4-9-21(26)10-5-18)29(24)22-12-7-20(25)8-13-22/h4-5,7-10,12-13,16,19H,2-3,6,11,14-15,17H2,1H3
InChIKeyNPCYYYRPROQMKN-UHFFFAOYSA-N
XLogP5.88
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine (CID 11385229) is 2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine is CN(CCSc1ncc(CCc2ccc(F)cc2)n1-c1ccc(Cl)cc1)CC1CC1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine?
The InChIKey is NPCYYYRPROQMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3S/c1-28(17-19-2-3-19)14-15-30-24-27-16-23(11-6-18-4-9-21(26)10-5-18)29(24)22-12-7-20(25)8-13-22/h4-5,7-10,12-13,16,19H,2-3,6,11,14-15,17H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine?
2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine has a molecular weight of 444.02 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-[2-(4-fluorophenyl)ethyl]imidazol-2-yl]sulfanyl-N-(cyclopropylmethyl)-N-methylethanamine is sourced from PubChem (CID 11385229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).