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

C26H27ClF3N3O — CID 58317354

IUPAC2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCC1=C(c2ccccc2)CN=C1NCC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C26H27ClF3N3O/c1-16-22(18-5-3-2-4-6-18)15-32-24(16)31-14-17-7-10-20(11-8-17)33-25(34)21-13-19(26(28,29)30)9-12-23(21)27/h2-6,9,12-13,17,20H,7-8,10-11,14-15H2,1H3,(H,31,32)(H,33,34)
InChIKeyIADRNHFGDYLFCP-UHFFFAOYSA-N
MW489.97 g/mol
LogP6.12
Rot. Bonds5

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

2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317354) has the molecular formula C26H27ClF3N3O and a molecular weight of 489.97 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317354
Molecular FormulaC26H27ClF3N3O
Molecular Weight489.97 g/mol
Exact Mass489.18
IUPAC Name2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCC1=C(c2ccccc2)CN=C1NCC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C26H27ClF3N3O/c1-16-22(18-5-3-2-4-6-18)15-32-24(16)31-14-17-7-10-20(11-8-17)33-25(34)21-13-19(26(28,29)30)9-12-23(21)27/h2-6,9,12-13,17,20H,7-8,10-11,14-15H2,1H3,(H,31,32)(H,33,34)
InChIKeyIADRNHFGDYLFCP-UHFFFAOYSA-N
XLogP6.12
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.97
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-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317354) is 2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CC1=C(c2ccccc2)CN=C1NCC1CCC(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is IADRNHFGDYLFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O/c1-16-22(18-5-3-2-4-6-18)15-32-24(16)31-14-17-7-10-20(11-8-17)33-25(34)21-13-19(26(28,29)30)9-12-23(21)27/h2-6,9,12-13,17,20H,7-8,10-11,14-15H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 489.97 g/mol, XLogP of 6.12, 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-[[(4-methyl-3-phenyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).