2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C22H27ClF3N3O — CID 58317393

IUPAC2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCC1=C(C)C(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)=NC1
InChIInChI=1S/C22H27ClF3N3O/c1-3-15-12-28-20(13(15)2)27-11-14-4-7-17(8-5-14)29-21(30)18-10-16(22(24,25)26)6-9-19(18)23/h6,9-10,14,17H,3-5,7-8,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBXAIGDURSUUONE-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.38
Rot. Bonds5

About 2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317393) has the molecular formula C22H27ClF3N3O and a molecular weight of 441.93 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317393
Molecular FormulaC22H27ClF3N3O
Molecular Weight441.93 g/mol
Exact Mass441.18
IUPAC Name2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCC1=C(C)C(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)=NC1
InChIInChI=1S/C22H27ClF3N3O/c1-3-15-12-28-20(13(15)2)27-11-14-4-7-17(8-5-14)29-21(30)18-10-16(22(24,25)26)6-9-19(18)23/h6,9-10,14,17H,3-5,7-8,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBXAIGDURSUUONE-UHFFFAOYSA-N
XLogP5.38
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.38
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-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317393) is 2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CCC1=C(C)C(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)=NC1.
What is the InChIKey of 2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is BXAIGDURSUUONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O/c1-3-15-12-28-20(13(15)2)27-11-14-4-7-17(8-5-14)29-21(30)18-10-16(22(24,25)26)6-9-19(18)23/h6,9-10,14,17H,3-5,7-8,11-12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 441.93 g/mol, XLogP of 5.38, 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-[[(3-ethyl-4-methyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).