4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide

C27H25BrF2N2O — CID 172609672

IUPAC4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(N2CCC(F)(F)CC2)c1)c1ccc(Br)cc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C27H25BrF2N2O/c28-21-10-11-24(25(16-21)20-8-6-19(7-9-20)18-4-5-18)26(33)31-22-2-1-3-23(17-22)32-14-12-27(29,30)13-15-32/h1-3,6-11,16-18H,4-5,12-15H2,(H,31,33)
InChIKeyUWSHJWQMBSWOEB-UHFFFAOYSA-N
MW511.41 g/mol
LogP7.48
Rot. Bonds5

About 4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide

4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide (PubChem CID 172609672) has the molecular formula C27H25BrF2N2O and a molecular weight of 511.41 g/mol. Its IUPAC name is 4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide
PubChem CID172609672
Molecular FormulaC27H25BrF2N2O
Molecular Weight511.41 g/mol
Exact Mass510.11
IUPAC Name4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(N2CCC(F)(F)CC2)c1)c1ccc(Br)cc1-c1ccc(C2CC2)cc1
InChIInChI=1S/C27H25BrF2N2O/c28-21-10-11-24(25(16-21)20-8-6-19(7-9-20)18-4-5-18)26(33)31-22-2-1-3-23(17-22)32-14-12-27(29,30)13-15-32/h1-3,6-11,16-18H,4-5,12-15H2,(H,31,33)
InChIKeyUWSHJWQMBSWOEB-UHFFFAOYSA-N
XLogP7.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 172609675
4-bromo-N-[3-(4,4-difluoropiperidin-1-yl)-4-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 172609690
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfanylamino)benzamide
CID 155780872
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]-4-[(1-ethynylcyclopropyl)sulfonylamino]benzamide
CID 176805062
5-bromo-2-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 87042473
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide
CID 170179125
2-bromo-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 28987913
2,3,4-trifluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362363
2-(4-cyclopropylphenyl)-4-methylsulfanyl-N-(3-pyridin-2-ylphenyl)benzamide
CID 123388410
3-bromo-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362330
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]benzamide
CID 163698428
3-cyclobutyl-N-(3-piperidin-1-ylphenyl)-1,2-oxazole-4-carboxamide
CID 167926953

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide?
The IUPAC name of 4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide (CID 172609672) is 4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide is O=C(Nc1cccc(N2CCC(F)(F)CC2)c1)c1ccc(Br)cc1-c1ccc(C2CC2)cc1.
What is the InChIKey of 4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide?
The InChIKey is UWSHJWQMBSWOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrF2N2O/c28-21-10-11-24(25(16-21)20-8-6-19(7-9-20)18-4-5-18)26(33)31-22-2-1-3-23(17-22)32-14-12-27(29,30)13-15-32/h1-3,6-11,16-18H,4-5,12-15H2,(H,31,33).
What are the key properties of 4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide?
4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide has a molecular weight of 511.41 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-cyclopropylphenyl)-N-[3-(4,4-difluoropiperidin-1-yl)phenyl]benzamide is sourced from PubChem (CID 172609672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).