2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C21H22Cl2F3N3O — CID 58317272

IUPAC2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILES[2H]C([2H])([2H])c1ncc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1Cl
InChIInChI=1S/C21H22Cl2F3N3O/c1-12-19(23)9-16(11-27-12)28-10-13-2-5-15(6-3-13)29-20(30)17-8-14(21(24,25)26)4-7-18(17)22/h4,7-9,11,13,15,28H,2-3,5-6,10H2,1H3,(H,29,30)/i1D3
InChIKeyIKNWLWSKNXZZBC-FIBGUPNXSA-N
MW463.35 g/mol
LogP6.12
Rot. Bonds6

About 2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317272) has the molecular formula C21H22Cl2F3N3O and a molecular weight of 463.35 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317272
Molecular FormulaC21H22Cl2F3N3O
Molecular Weight463.35 g/mol
Exact Mass462.13
IUPAC Name2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILES[2H]C([2H])([2H])c1ncc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1Cl
InChIInChI=1S/C21H22Cl2F3N3O/c1-12-19(23)9-16(11-27-12)28-10-13-2-5-15(6-3-13)29-20(30)17-8-14(21(24,25)26)4-7-18(17)22/h4,7-9,11,13,15,28H,2-3,5-6,10H2,1H3,(H,29,30)/i1D3
InChIKeyIKNWLWSKNXZZBC-FIBGUPNXSA-N
XLogP6.12
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 56.12
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-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317272) is 2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is [2H]C([2H])([2H])c1ncc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is IKNWLWSKNXZZBC-FIBGUPNXSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O/c1-12-19(23)9-16(11-27-12)28-10-13-2-5-15(6-3-13)29-20(30)17-8-14(21(24,25)26)4-7-18(17)22/h4,7-9,11,13,15,28H,2-3,5-6,10H2,1H3,(H,29,30)/i1D3.
What are the key properties of 2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 463.35 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).