5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C33H29F6N5O2 — CID 139373055

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1cc2ncn(C(CC(F)(F)F)C(O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2cc1C
InChIInChI=1S/C33H29F6N5O2/c1-17-8-26-28(9-18(17)2)44(16-42-26)29(15-33(37,38)39)32(46)43-27(12-19-10-21(34)14-22(35)11-19)30-23(4-3-7-41-30)20-5-6-25(36)24(13-20)31(40)45/h3-11,13-14,16,27,29,32,43,46H,12,15H2,1-2H3,(H2,40,45)/t27-,29?,32?/m0/s1
InChIKeyDKCOKZDDESGLEH-YWFSETAJSA-N
MW641.62 g/mol
LogP6.62
Rot. Bonds10

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 139373055) has the molecular formula C33H29F6N5O2 and a molecular weight of 641.62 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID139373055
Molecular FormulaC33H29F6N5O2
Molecular Weight641.62 g/mol
Exact Mass641.22
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1cc2ncn(C(CC(F)(F)F)C(O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2cc1C
InChIInChI=1S/C33H29F6N5O2/c1-17-8-26-28(9-18(17)2)44(16-42-26)29(15-33(37,38)39)32(46)43-27(12-19-10-21(34)14-22(35)11-19)30-23(4-3-7-41-30)20-5-6-25(36)24(13-20)31(40)45/h3-11,13-14,16,27,29,32,43,46H,12,15H2,1-2H3,(H2,40,45)/t27-,29?,32?/m0/s1
InChIKeyDKCOKZDDESGLEH-YWFSETAJSA-N
XLogP6.62
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.62
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 139373055) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is Cc1cc2ncn(C(CC(F)(F)F)C(O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2cc1C.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is DKCOKZDDESGLEH-YWFSETAJSA-N. The full InChI is InChI=1S/C33H29F6N5O2/c1-17-8-26-28(9-18(17)2)44(16-42-26)29(15-33(37,38)39)32(46)43-27(12-19-10-21(34)14-22(35)11-19)30-23(4-3-7-41-30)20-5-6-25(36)24(13-20)31(40)45/h3-11,13-14,16,27,29,32,43,46H,12,15H2,1-2H3,(H2,40,45)/t27-,29?,32?/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 641.62 g/mol, XLogP of 6.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylbenzimidazol-1-yl)-4,4,4-trifluoro-1-hydroxybutyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 139373055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).