N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide

C26H26BrF3N2O — CID 3986831

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C26H26BrF3N2O/c27-22-13-11-19(12-14-22)17-31-15-5-10-24(31)18-32(23-8-2-1-3-9-23)25(33)20-6-4-7-21(16-20)26(28,29)30/h4-7,10-16,23H,1-3,8-9,17-18H2
InChIKeyMZOCNMZICXTTEM-UHFFFAOYSA-N
MW519.41 g/mol
LogP7.29
Rot. Bonds6

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide (PubChem CID 3986831) has the molecular formula C26H26BrF3N2O and a molecular weight of 519.41 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide
PubChem CID3986831
Molecular FormulaC26H26BrF3N2O
Molecular Weight519.41 g/mol
Exact Mass518.12
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1
InChIInChI=1S/C26H26BrF3N2O/c27-22-13-11-19(12-14-22)17-31-15-5-10-24(31)18-32(23-8-2-1-3-9-23)25(33)20-6-4-7-21(16-20)26(28,29)30/h4-7,10-16,23H,1-3,8-9,17-18H2
InChIKeyMZOCNMZICXTTEM-UHFFFAOYSA-N
XLogP7.29
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 5126941
N-cyclohexyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 42663039
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 4617614
N-cyclohexyl-4-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762619
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylcyclopentanecarboxamide
CID 3954494
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylcyclopropanecarboxamide
CID 3665186
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 3999385
N-cyclohexyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3394372
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxybenzamide
CID 4004357
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-propan-2-ylbenzamide
CID 5030924
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
CID 42763555
1-cyclohexyl-3-(2,6-dimethylphenyl)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 3898974

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide (CID 3986831) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide is O=C(c1cccc(C(F)(F)F)c1)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide?
The InChIKey is MZOCNMZICXTTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrF3N2O/c27-22-13-11-19(12-14-22)17-31-15-5-10-24(31)18-32(23-8-2-1-3-9-23)25(33)20-6-4-7-21(16-20)26(28,29)30/h4-7,10-16,23H,1-3,8-9,17-18H2.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide has a molecular weight of 519.41 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3986831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).