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

C21H20ClF5N2O — CID 86716291

IUPAC2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2(c3ccc(C(F)(F)F)nc3)CCC(F)(F)CC2)c1Cl
InChIInChI=1S/C21H20ClF5N2O/c1-13-3-2-4-15(17(13)22)18(30)29-12-19(7-9-20(23,24)10-8-19)14-5-6-16(28-11-14)21(25,26)27/h2-6,11H,7-10,12H2,1H3,(H,29,30)
InChIKeyPBSNBSQTMXQVPW-UHFFFAOYSA-N
MW446.85 g/mol
LogP5.94
Rot. Bonds4

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

2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide (PubChem CID 86716291) has the molecular formula C21H20ClF5N2O and a molecular weight of 446.85 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide
PubChem CID86716291
Molecular FormulaC21H20ClF5N2O
Molecular Weight446.85 g/mol
Exact Mass446.12
IUPAC Name2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC2(c3ccc(C(F)(F)F)nc3)CCC(F)(F)CC2)c1Cl
InChIInChI=1S/C21H20ClF5N2O/c1-13-3-2-4-15(17(13)22)18(30)29-12-19(7-9-20(23,24)10-8-19)14-5-6-16(28-11-14)21(25,26)27/h2-6,11H,7-10,12H2,1H3,(H,29,30)
InChIKeyPBSNBSQTMXQVPW-UHFFFAOYSA-N
XLogP5.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.85
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide?
The IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide (CID 86716291) is 2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC2(c3ccc(C(F)(F)F)nc3)CCC(F)(F)CC2)c1Cl.
What is the InChIKey of 2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide?
The InChIKey is PBSNBSQTMXQVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF5N2O/c1-13-3-2-4-15(17(13)22)18(30)29-12-19(7-9-20(23,24)10-8-19)14-5-6-16(28-11-14)21(25,26)27/h2-6,11H,7-10,12H2,1H3,(H,29,30).
What are the key properties of 2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide?
2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide has a molecular weight of 446.85 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 86716291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).