2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C22H25ClF3N3O2 — CID 58317360

IUPAC2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOc1ncc(C)cc1NCC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C22H25ClF3N3O2/c1-13-9-19(21(31-2)28-11-13)27-12-14-3-6-16(7-4-14)29-20(30)17-10-15(22(24,25)26)5-8-18(17)23/h5,8-11,14,16,27H,3-4,6-7,12H2,1-2H3,(H,29,30)
InChIKeySJOMQZMREXSGEO-UHFFFAOYSA-N
MW455.91 g/mol
LogP5.47
Rot. Bonds6

About 2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317360) has the molecular formula C22H25ClF3N3O2 and a molecular weight of 455.91 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317360
Molecular FormulaC22H25ClF3N3O2
Molecular Weight455.91 g/mol
Exact Mass455.16
IUPAC Name2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCOc1ncc(C)cc1NCC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C22H25ClF3N3O2/c1-13-9-19(21(31-2)28-11-13)27-12-14-3-6-16(7-4-14)29-20(30)17-10-15(22(24,25)26)5-8-18(17)23/h5,8-11,14,16,27H,3-4,6-7,12H2,1-2H3,(H,29,30)
InChIKeySJOMQZMREXSGEO-UHFFFAOYSA-N
XLogP5.47
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317360) is 2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is COc1ncc(C)cc1NCC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is SJOMQZMREXSGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O2/c1-13-9-19(21(31-2)28-11-13)27-12-14-3-6-16(7-4-14)29-20(30)17-10-15(22(24,25)26)5-8-18(17)23/h5,8-11,14,16,27H,3-4,6-7,12H2,1-2H3,(H,29,30).
What are the key properties of 2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 455.91 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(2-methoxy-5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).