3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide

C30H27BrF3N3O — CID 142461419

IUPAC3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc(-c3ccc(-c4ccc(Br)cc4)n3-c3ccccc3C(F)(F)F)c2)CC1
InChIInChI=1S/C30H27BrF3N3O/c1-36-17-15-24(16-18-36)35-29(38)22-6-4-5-21(19-22)27-14-13-26(20-9-11-23(31)12-10-20)37(27)28-8-3-2-7-25(28)30(32,33)34/h2-14,19,24H,15-18H2,1H3,(H,35,38)
InChIKeyOYZTZRARYYJDHY-UHFFFAOYSA-N
MW582.46 g/mol
LogP7.42
Rot. Bonds5

About 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide

3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 142461419) has the molecular formula C30H27BrF3N3O and a molecular weight of 582.46 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID142461419
Molecular FormulaC30H27BrF3N3O
Molecular Weight582.46 g/mol
Exact Mass581.13
IUPAC Name3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc(-c3ccc(-c4ccc(Br)cc4)n3-c3ccccc3C(F)(F)F)c2)CC1
InChIInChI=1S/C30H27BrF3N3O/c1-36-17-15-24(16-18-36)35-29(38)22-6-4-5-21(19-22)27-14-13-26(20-9-11-23(31)12-10-20)37(27)28-8-3-2-7-25(28)30(32,33)34/h2-14,19,24H,15-18H2,1H3,(H,35,38)
InChIKeyOYZTZRARYYJDHY-UHFFFAOYSA-N
XLogP7.42
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461496
N-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)benzamide;prop-1-ene
CID 142009385
3-methyl-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108555379
N-(1-methylpiperidin-4-yl)-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 139000751
S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine
CID 142461505
3-formyl-N-(1-methylpiperidin-4-yl)benzamide
CID 90104631
4-bromo-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 54252935
2-bromo-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 103752018
4-bromo-N-(1-methylpiperidin-4-yl)-2-sulfanylbenzamide
CID 107022653
5-bromo-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 65306983

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide (CID 142461419) is 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2cccc(-c3ccc(-c4ccc(Br)cc4)n3-c3ccccc3C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is OYZTZRARYYJDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrF3N3O/c1-36-17-15-24(16-18-36)35-29(38)22-6-4-5-21(19-22)27-14-13-26(20-9-11-23(31)12-10-20)37(27)28-8-3-2-7-25(28)30(32,33)34/h2-14,19,24H,15-18H2,1H3,(H,35,38).
What are the key properties of 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide?
3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 582.46 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 142461419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).