(3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide

C13H16BrFN2O2 — CID 129482461

IUPAC(3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
SMILESNC(=O)[C@]1(O)CCCN(Cc2ccc(F)cc2Br)C1
InChIInChI=1S/C13H16BrFN2O2/c14-11-6-10(15)3-2-9(11)7-17-5-1-4-13(19,8-17)12(16)18/h2-3,6,19H,1,4-5,7-8H2,(H2,16,18)/t13-/m0/s1
InChIKeyAIYSFYDFAXPAAL-ZDUSSCGKSA-N
MW331.19 g/mol
LogP1.40
Rot. Bonds3

About (3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide

(3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide (PubChem CID 129482461) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is (3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
PubChem CID129482461
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name(3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
SMILESNC(=O)[C@]1(O)CCCN(Cc2ccc(F)cc2Br)C1
InChIInChI=1S/C13H16BrFN2O2/c14-11-6-10(15)3-2-9(11)7-17-5-1-4-13(19,8-17)12(16)18/h2-3,6,19H,1,4-5,7-8H2,(H2,16,18)/t13-/m0/s1
InChIKeyAIYSFYDFAXPAAL-ZDUSSCGKSA-N
XLogP1.40
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chloro-5-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964608
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129483740
(3S)-1-[(2-bromo-5-chlorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129484510
1-[(4-bromo-2-chlorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964607
(3S)-1-[(5-chloro-2-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129484116
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129484115
1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964595
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
(3S)-1-[(2,3-dichlorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129484394
1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 128988914

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide (CID 129482461) is (3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide is NC(=O)[C@]1(O)CCCN(Cc2ccc(F)cc2Br)C1.
What is the InChIKey of (3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
The InChIKey is AIYSFYDFAXPAAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c14-11-6-10(15)3-2-9(11)7-17-5-1-4-13(19,8-17)12(16)18/h2-3,6,19H,1,4-5,7-8H2,(H2,16,18)/t13-/m0/s1.
What are the key properties of (3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
(3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide has a molecular weight of 331.19 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-bromo-4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 129482461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).