2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide

C20H17Cl2F5N2O — CID 86716273

IUPAC2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide
SMILESO=C(NCC1(c2ccc(C(F)(F)F)nc2)CCC(F)(F)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H17Cl2F5N2O/c21-14-3-1-2-13(16(14)22)17(30)29-11-18(6-8-19(23,24)9-7-18)12-4-5-15(28-10-12)20(25,26)27/h1-5,10H,6-9,11H2,(H,29,30)
InChIKeyCNMOPASQNNLTSB-UHFFFAOYSA-N
MW467.27 g/mol
LogP6.28
Rot. Bonds4

About 2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide

2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide (PubChem CID 86716273) has the molecular formula C20H17Cl2F5N2O and a molecular weight of 467.27 g/mol. Its IUPAC name is 2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide
PubChem CID86716273
Molecular FormulaC20H17Cl2F5N2O
Molecular Weight467.27 g/mol
Exact Mass466.06
IUPAC Name2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide
SMILESO=C(NCC1(c2ccc(C(F)(F)F)nc2)CCC(F)(F)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H17Cl2F5N2O/c21-14-3-1-2-13(16(14)22)17(30)29-11-18(6-8-19(23,24)9-7-18)12-4-5-15(28-10-12)20(25,26)27/h1-5,10H,6-9,11H2,(H,29,30)
InChIKeyCNMOPASQNNLTSB-UHFFFAOYSA-N
XLogP6.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.27
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide (CID 86716273) is 2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide is O=C(NCC1(c2ccc(C(F)(F)F)nc2)CCC(F)(F)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
The InChIKey is CNMOPASQNNLTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F5N2O/c21-14-3-1-2-13(16(14)22)17(30)29-11-18(6-8-19(23,24)9-7-18)12-4-5-15(28-10-12)20(25,26)27/h1-5,10H,6-9,11H2,(H,29,30).
What are the key properties of 2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide?
2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide has a molecular weight of 467.27 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 86716273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).