(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one

C28H22F5N5O3S — CID 167061747

IUPAC(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1nc(C(F)(F)F)c(CO)s1
InChIInChI=1S/C28H22F5N5O3S/c1-13-24(14(2)41-36-13)15-6-9-20-19(10-15)34-26(38(20)27-35-25(28(31,32)33)22(12-39)42-27)21-4-3-5-23(40)37(21)16-7-8-17(29)18(30)11-16/h6-11,21,39H,3-5,12H2,1-2H3/t21-/m0/s1
InChIKeyRTNMINKNYCCWFI-NRFANRHFSA-N
MW603.57 g/mol
LogP6.80
Rot. Bonds5

About (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one

(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one (PubChem CID 167061747) has the molecular formula C28H22F5N5O3S and a molecular weight of 603.57 g/mol. Its IUPAC name is (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one
PubChem CID167061747
Molecular FormulaC28H22F5N5O3S
Molecular Weight603.57 g/mol
Exact Mass603.14
IUPAC Name(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1nc(C(F)(F)F)c(CO)s1
InChIInChI=1S/C28H22F5N5O3S/c1-13-24(14(2)41-36-13)15-6-9-20-19(10-15)34-26(38(20)27-35-25(28(31,32)33)22(12-39)42-27)21-4-3-5-23(40)37(21)16-7-8-17(29)18(30)11-16/h6-11,21,39H,3-5,12H2,1-2H3/t21-/m0/s1
InChIKeyRTNMINKNYCCWFI-NRFANRHFSA-N
XLogP6.80
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.57
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one?
The IUPAC name of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one (CID 167061747) is (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one.
What is the SMILES notation for (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one?
The canonical SMILES for (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2-c1nc(C(F)(F)F)c(CO)s1.
What is the InChIKey of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one?
The InChIKey is RTNMINKNYCCWFI-NRFANRHFSA-N. The full InChI is InChI=1S/C28H22F5N5O3S/c1-13-24(14(2)41-36-13)15-6-9-20-19(10-15)34-26(38(20)27-35-25(28(31,32)33)22(12-39)42-27)21-4-3-5-23(40)37(21)16-7-8-17(29)18(30)11-16/h6-11,21,39H,3-5,12H2,1-2H3/t21-/m0/s1.
What are the key properties of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one?
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one has a molecular weight of 603.57 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]benzimidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 167061747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).