2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide

C20H23BrFN3O2 — CID 21428879

IUPAC2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide
SMILESNc1cc(F)ccc1C(=O)NCCN1CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H23BrFN3O2/c21-15-3-1-14(2-4-15)20(27)7-10-25(11-8-20)12-9-24-19(26)17-6-5-16(22)13-18(17)23/h1-6,13,27H,7-12,23H2,(H,24,26)
InChIKeyKNOJPEMQKSPGHN-UHFFFAOYSA-N
MW436.33 g/mol
LogP2.88
Rot. Bonds5

About 2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide

2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide (PubChem CID 21428879) has the molecular formula C20H23BrFN3O2 and a molecular weight of 436.33 g/mol. Its IUPAC name is 2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide
PubChem CID21428879
Molecular FormulaC20H23BrFN3O2
Molecular Weight436.33 g/mol
Exact Mass435.10
IUPAC Name2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide
SMILESNc1cc(F)ccc1C(=O)NCCN1CCC(O)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H23BrFN3O2/c21-15-3-1-14(2-4-15)20(27)7-10-25(11-8-20)12-9-24-19(26)17-6-5-16(22)13-18(17)23/h1-6,13,27H,7-12,23H2,(H,24,26)
InChIKeyKNOJPEMQKSPGHN-UHFFFAOYSA-N
XLogP2.88
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 55138823
2-amino-4-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79713946
2-amino-4-bromo-N-(2-piperidin-1-ylethyl)benzamide
CID 79723555
3-fluoro-N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]benzamide
CID 46965021
2-chloro-N-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide
CID 54130706
2-amino-4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;hydrate;hydrochloride
CID 21428955
2-amino-N-[2-[1-(4-chlorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-4-fluorobenzamide
CID 21428870
2-(4-fluorophenyl)-N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]acetamide
CID 46965115
N-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 46965069
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
2-amino-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 119947503
2-(azepan-1-yl)-N-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]acetamide
CID 46965059

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of 2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide (CID 21428879) is 2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for 2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for 2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide is Nc1cc(F)ccc1C(=O)NCCN1CCC(O)(c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide?
The InChIKey is KNOJPEMQKSPGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O2/c21-15-3-1-14(2-4-15)20(27)7-10-25(11-8-20)12-9-24-19(26)17-6-5-16(22)13-18(17)23/h1-6,13,27H,7-12,23H2,(H,24,26).
What are the key properties of 2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide?
2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide has a molecular weight of 436.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 21428879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).