2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C22H25ClF3N3O — CID 44815438

IUPAC2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(C)nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1
InChIInChI=1S/C22H25ClF3N3O/c1-13-9-14(2)28-20(10-13)27-12-15-3-6-17(7-4-15)29-21(30)18-11-16(22(24,25)26)5-8-19(18)23/h5,8-11,15,17H,3-4,6-7,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVFIJKRAYAOLSRK-UHFFFAOYSA-N
MW439.91 g/mol
LogP5.77
Rot. Bonds5

About 2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 44815438) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID44815438
Molecular FormulaC22H25ClF3N3O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(C)nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1
InChIInChI=1S/C22H25ClF3N3O/c1-13-9-14(2)28-20(10-13)27-12-15-3-6-17(7-4-15)29-21(30)18-11-16(22(24,25)26)5-8-19(18)23/h5,8-11,15,17H,3-4,6-7,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVFIJKRAYAOLSRK-UHFFFAOYSA-N
XLogP5.77
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 44815438) is 2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cc1cc(C)nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1.
What is the InChIKey of 2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is VFIJKRAYAOLSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O/c1-13-9-14(2)28-20(10-13)27-12-15-3-6-17(7-4-15)29-21(30)18-11-16(22(24,25)26)5-8-19(18)23/h5,8-11,15,17H,3-4,6-7,12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 439.91 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44815438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).