2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide

C16H22BrFN2O — CID 51947889

IUPAC2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide
SMILESC[C@@H]1C[C@H](C)CN(CCNC(=O)c2cc(F)ccc2Br)C1
InChIInChI=1S/C16H22BrFN2O/c1-11-7-12(2)10-20(9-11)6-5-19-16(21)14-8-13(18)3-4-15(14)17/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,19,21)/t11-,12+
InChIKeyYQPQRDCPOYSYKG-TXEJJXNPSA-N
MW357.27 g/mol
LogP3.30
Rot. Bonds4

About 2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide

2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide (PubChem CID 51947889) has the molecular formula C16H22BrFN2O and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide
PubChem CID51947889
Molecular FormulaC16H22BrFN2O
Molecular Weight357.27 g/mol
Exact Mass356.09
IUPAC Name2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide
SMILESC[C@@H]1C[C@H](C)CN(CCNC(=O)c2cc(F)ccc2Br)C1
InChIInChI=1S/C16H22BrFN2O/c1-11-7-12(2)10-20(9-11)6-5-19-16(21)14-8-13(18)3-4-15(14)17/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,19,21)/t11-,12+
InChIKeyYQPQRDCPOYSYKG-TXEJJXNPSA-N
XLogP3.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-fluorobenzamide
CID 47038122
4-chloro-N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-2-fluorobenzamide
CID 51947867
2,5-difluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
CID 47036202
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
2-bromo-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907101
2-bromo-5-fluoro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]benzamide
CID 61017183
2-bromo-5-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
CID 78904784
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzamide
CID 18160843
N-(3-aminobutyl)-2-bromo-5-fluorobenzamide;hydrochloride
CID 119499518
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2,5-dimethylbenzamide
CID 100532484
2-bromo-N-(5-bromopentyl)-5-fluorobenzamide
CID 107322000
2-bromo-5-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 9210550

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide (CID 51947889) is 2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide is C[C@@H]1C[C@H](C)CN(CCNC(=O)c2cc(F)ccc2Br)C1.
What is the InChIKey of 2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide?
The InChIKey is YQPQRDCPOYSYKG-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H22BrFN2O/c1-11-7-12(2)10-20(9-11)6-5-19-16(21)14-8-13(18)3-4-15(14)17/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,19,21)/t11-,12+.
What are the key properties of 2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide?
2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide has a molecular weight of 357.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-fluorobenzamide is sourced from PubChem (CID 51947889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).