3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide

C21H22F5N3O — CID 68985577

IUPAC3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide
SMILESCN(c1cccnc1F)C1CCC(CNC(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F5N3O/c1-29(18-3-2-8-27-19(18)23)17-6-4-13(5-7-17)12-28-20(30)14-9-15(21(24,25)26)11-16(22)10-14/h2-3,8-11,13,17H,4-7,12H2,1H3,(H,28,30)
InChIKeyMDWKRCVDYSYAPY-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.80
Rot. Bonds5

About 3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide

3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide (PubChem CID 68985577) has the molecular formula C21H22F5N3O and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide
PubChem CID68985577
Molecular FormulaC21H22F5N3O
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide
SMILESCN(c1cccnc1F)C1CCC(CNC(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22F5N3O/c1-29(18-3-2-8-27-19(18)23)17-6-4-13(5-7-17)12-28-20(30)14-9-15(21(24,25)26)11-16(22)10-14/h2-3,8-11,13,17H,4-7,12H2,1H3,(H,28,30)
InChIKeyMDWKRCVDYSYAPY-UHFFFAOYSA-N
XLogP4.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide (CID 68985577) is 3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide is CN(c1cccnc1F)C1CCC(CNC(=O)c2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is MDWKRCVDYSYAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3O/c1-29(18-3-2-8-27-19(18)23)17-6-4-13(5-7-17)12-28-20(30)14-9-15(21(24,25)26)11-16(22)10-14/h2-3,8-11,13,17H,4-7,12H2,1H3,(H,28,30).
What are the key properties of 3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide?
3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 427.42 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-[(2-fluoro-3-pyridinyl)-methylamino]cyclohexyl]methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68985577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).