3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide

C33H25F8N5O3S — CID 144505819

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide
SMILESC[C@H](S)c1cnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C(F)(F)F)nc3ccc(OC(F)(F)F)cc32)c(-c2cccc(C(N)=O)c2)c1
InChIInChI=1S/C33H25F8N5O3S/c1-16(50)20-11-24(18-3-2-4-19(10-18)30(42)48)29(43-14-20)26(9-17-7-21(34)12-22(35)8-17)44-28(47)15-46-27-13-23(49-33(39,40)41)5-6-25(27)45-31(46)32(36,37)38/h2-8,10-14,16,26,50H,9,15H2,1H3,(H2,42,48)(H,44,47)/t16-,26-/m0/s1
InChIKeyVPHABXMMTOBSFX-QMTYFTJSSA-N
MW723.65 g/mol
LogP7.48
Rot. Bonds10

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide (PubChem CID 144505819) has the molecular formula C33H25F8N5O3S and a molecular weight of 723.65 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide
PubChem CID144505819
Molecular FormulaC33H25F8N5O3S
Molecular Weight723.65 g/mol
Exact Mass723.16
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide
SMILESC[C@H](S)c1cnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C(F)(F)F)nc3ccc(OC(F)(F)F)cc32)c(-c2cccc(C(N)=O)c2)c1
InChIInChI=1S/C33H25F8N5O3S/c1-16(50)20-11-24(18-3-2-4-19(10-18)30(42)48)29(43-14-20)26(9-17-7-21(34)12-22(35)8-17)44-28(47)15-46-27-13-23(49-33(39,40)41)5-6-25(27)45-31(46)32(36,37)38/h2-8,10-14,16,26,50H,9,15H2,1H3,(H2,42,48)(H,44,47)/t16-,26-/m0/s1
InChIKeyVPHABXMMTOBSFX-QMTYFTJSSA-N
XLogP7.48
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.65
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide 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 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide (CID 144505819) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide is C[C@H](S)c1cnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C(F)(F)F)nc3ccc(OC(F)(F)F)cc32)c(-c2cccc(C(N)=O)c2)c1.
What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide?
The InChIKey is VPHABXMMTOBSFX-QMTYFTJSSA-N. The full InChI is InChI=1S/C33H25F8N5O3S/c1-16(50)20-11-24(18-3-2-4-19(10-18)30(42)48)29(43-14-20)26(9-17-7-21(34)12-22(35)8-17)44-28(47)15-46-27-13-23(49-33(39,40)41)5-6-25(27)45-31(46)32(36,37)38/h2-8,10-14,16,26,50H,9,15H2,1H3,(H2,42,48)(H,44,47)/t16-,26-/m0/s1.
What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide?
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide has a molecular weight of 723.65 g/mol, XLogP of 7.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-5-[(1S)-1-sulfanylethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 144505819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).