4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole

C29H24F4N4S — CID 23724140

IUPAC4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole
SMILESCc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C29H24F4N4S/c1-18-4-6-19(7-5-18)16-37-25-13-10-21(29(31,32)33)15-23(25)34-27(37)26-3-2-14-36(26)28-35-24(17-38-28)20-8-11-22(30)12-9-20/h4-13,15,17,26H,2-3,14,16H2,1H3
InChIKeyDWUZBKSYUJZKBO-UHFFFAOYSA-N
MW536.60 g/mol
LogP8.02
Rot. Bonds5

About 4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole

4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole (PubChem CID 23724140) has the molecular formula C29H24F4N4S and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole
PubChem CID23724140
Molecular FormulaC29H24F4N4S
Molecular Weight536.60 g/mol
Exact Mass536.17
IUPAC Name4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole
SMILESCc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C29H24F4N4S/c1-18-4-6-19(7-5-18)16-37-25-13-10-21(29(31,32)33)15-23(25)34-27(37)26-3-2-14-36(26)28-35-24(17-38-28)20-8-11-22(30)12-9-20/h4-13,15,17,26H,2-3,14,16H2,1H3
InChIKeyDWUZBKSYUJZKBO-UHFFFAOYSA-N
XLogP8.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole (CID 23724140) is 4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole is Cc1ccc(Cn2c(C3CCCN3c3nc(-c4ccc(F)cc4)cs3)nc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole?
The InChIKey is DWUZBKSYUJZKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4S/c1-18-4-6-19(7-5-18)16-37-25-13-10-21(29(31,32)33)15-23(25)34-27(37)26-3-2-14-36(26)28-35-24(17-38-28)20-8-11-22(30)12-9-20/h4-13,15,17,26H,2-3,14,16H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole?
4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole has a molecular weight of 536.60 g/mol, XLogP of 8.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[2-[1-[(4-methylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]pyrrolidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 23724140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).