N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide

C29H36Cl2F3N5O3 — CID 67978850

IUPACN-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCCOC(O)c1cc2nc(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)n(C)c2cc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H36Cl2F3N5O3/c1-6-42-25(40)18-13-20-22(14-21(18)39-11-9-17(10-12-39)29(32,33)34)38(5)27(36-20)37-24-19(30)8-7-16(23(24)31)15-35-26(41)28(2,3)4/h7-8,13-14,17,25,40H,6,9-12,15H2,1-5H3,(H,35,41)(H,36,37)
InChIKeyYLEDAGCZJHHIKX-UHFFFAOYSA-N
MW630.54 g/mol
LogP7.09
Rot. Bonds8

About N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide

N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 67978850) has the molecular formula C29H36Cl2F3N5O3 and a molecular weight of 630.54 g/mol. Its IUPAC name is N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID67978850
Molecular FormulaC29H36Cl2F3N5O3
Molecular Weight630.54 g/mol
Exact Mass629.21
IUPAC NameN-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCCOC(O)c1cc2nc(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)n(C)c2cc1N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H36Cl2F3N5O3/c1-6-42-25(40)18-13-20-22(14-21(18)39-11-9-17(10-12-39)29(32,33)34)38(5)27(36-20)37-24-19(30)8-7-16(23(24)31)15-35-26(41)28(2,3)4/h7-8,13-14,17,25,40H,6,9-12,15H2,1-5H3,(H,35,41)(H,36,37)
InChIKeyYLEDAGCZJHHIKX-UHFFFAOYSA-N
XLogP7.09
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.54
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide (CID 67978850) is N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide is CCOC(O)c1cc2nc(Nc3c(Cl)ccc(CNC(=O)C(C)(C)C)c3Cl)n(C)c2cc1N1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is YLEDAGCZJHHIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2F3N5O3/c1-6-42-25(40)18-13-20-22(14-21(18)39-11-9-17(10-12-39)29(32,33)34)38(5)27(36-20)37-24-19(30)8-7-16(23(24)31)15-35-26(41)28(2,3)4/h7-8,13-14,17,25,40H,6,9-12,15H2,1-5H3,(H,35,41)(H,36,37).
What are the key properties of N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 630.54 g/mol, XLogP of 7.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dichloro-3-[[5-[ethoxy(hydroxy)methyl]-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 67978850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).