3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol

C24H22ClF3N4OS — CID 23724101

IUPAC3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
SMILESOCCCn1c(C2CCCN2c2nc(-c3ccc(Cl)cc3)cs2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H22ClF3N4OS/c25-17-7-4-15(5-8-17)19-14-34-23(30-19)32-10-1-3-21(32)22-29-18-13-16(24(26,27)28)6-9-20(18)31(22)11-2-12-33/h4-9,13-14,21,33H,1-3,10-12H2
InChIKeyLMGSTMNEWNBVDL-UHFFFAOYSA-N
MW506.98 g/mol
LogP6.56
Rot. Bonds6

About 3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol

3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol (PubChem CID 23724101) has the molecular formula C24H22ClF3N4OS and a molecular weight of 506.98 g/mol. Its IUPAC name is 3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
PubChem CID23724101
Molecular FormulaC24H22ClF3N4OS
Molecular Weight506.98 g/mol
Exact Mass506.12
IUPAC Name3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
SMILESOCCCn1c(C2CCCN2c2nc(-c3ccc(Cl)cc3)cs2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H22ClF3N4OS/c25-17-7-4-15(5-8-17)19-14-34-23(30-19)32-10-1-3-21(32)22-29-18-13-16(24(26,27)28)6-9-20(18)31(22)11-2-12-33/h4-9,13-14,21,33H,1-3,10-12H2
InChIKeyLMGSTMNEWNBVDL-UHFFFAOYSA-N
XLogP6.56
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol (CID 23724101) is 3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol is OCCCn1c(C2CCCN2c2nc(-c3ccc(Cl)cc3)cs2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol?
The InChIKey is LMGSTMNEWNBVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4OS/c25-17-7-4-15(5-8-17)19-14-34-23(30-19)32-10-1-3-21(32)22-29-18-13-16(24(26,27)28)6-9-20(18)31(22)11-2-12-33/h4-9,13-14,21,33H,1-3,10-12H2.
What are the key properties of 3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol?
3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol has a molecular weight of 506.98 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 23724101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).