3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide

C25H23F4N5O2 — CID 146370777

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)cc3C(F)(F)F)c2)c1
InChIInChI=1S/C25H23F4N5O2/c1-36-20-4-5-30-19(12-20)14-33-23(35)17-9-15(13-34-24-31-6-7-32-24)8-16(10-17)21-3-2-18(26)11-22(21)25(27,28)29/h2-5,8-12H,6-7,13-14H2,1H3,(H,33,35)(H2,31,32,34)
InChIKeySKZIHBXXYAQMOA-UHFFFAOYSA-N
MW501.48 g/mol
LogP3.89
Rot. Bonds7

About 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide (PubChem CID 146370777) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
PubChem CID146370777
Molecular FormulaC25H23F4N5O2
Molecular Weight501.48 g/mol
Exact Mass501.18
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)cc3C(F)(F)F)c2)c1
InChIInChI=1S/C25H23F4N5O2/c1-36-20-4-5-30-19(12-20)14-33-23(35)17-9-15(13-34-24-31-6-7-32-24)8-16(10-17)21-3-2-18(26)11-22(21)25(27,28)29/h2-5,8-12H,6-7,13-14H2,1H3,(H,33,35)(H2,31,32,34)
InChIKeySKZIHBXXYAQMOA-UHFFFAOYSA-N
XLogP3.89
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide (CID 146370777) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide is COc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)cc3C(F)(F)F)c2)c1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The InChIKey is SKZIHBXXYAQMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-36-20-4-5-30-19(12-20)14-33-23(35)17-9-15(13-34-24-31-6-7-32-24)8-16(10-17)21-3-2-18(26)11-22(21)25(27,28)29/h2-5,8-12H,6-7,13-14H2,1H3,(H,33,35)(H2,31,32,34).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide has a molecular weight of 501.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(4-methoxy-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 146370777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).