4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide

C22H24BrF2N3O2 — CID 60550207

IUPAC4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H24BrF2N3O2/c23-17-4-2-16(3-5-17)22(30)26-10-7-21(29)27-18-8-11-28(12-9-18)14-15-1-6-19(24)20(25)13-15/h1-6,13,18H,7-12,14H2,(H,26,30)(H,27,29)
InChIKeyZMBOWRYEHUAFEJ-UHFFFAOYSA-N
MW480.35 g/mol
LogP3.63
Rot. Bonds7

About 4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide

4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide (PubChem CID 60550207) has the molecular formula C22H24BrF2N3O2 and a molecular weight of 480.35 g/mol. Its IUPAC name is 4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide
PubChem CID60550207
Molecular FormulaC22H24BrF2N3O2
Molecular Weight480.35 g/mol
Exact Mass479.10
IUPAC Name4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H24BrF2N3O2/c23-17-4-2-16(3-5-17)22(30)26-10-7-21(29)27-18-8-11-28(12-9-18)14-15-1-6-19(24)20(25)13-15/h1-6,13,18H,7-12,14H2,(H,26,30)(H,27,29)
InChIKeyZMBOWRYEHUAFEJ-UHFFFAOYSA-N
XLogP3.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]furan-2-carboxamide
CID 55836827
4-tert-butyl-N-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 24504193
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 55835804
3-(2-bromophenyl)-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]propanamide
CID 55949551
4-bromo-N-[3-(cyclooctylamino)-3-oxopropyl]benzamide
CID 24635141
N-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]-3-methylbenzamide
CID 18121033
N-[4-[(1-benzylpiperidin-4-yl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27673315
2-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide
CID 119946714
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-ethoxy-3-methoxybenzamide
CID 55837219
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 52665329
1-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119857361

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide (CID 60550207) is 4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)NC1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is ZMBOWRYEHUAFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF2N3O2/c23-17-4-2-16(3-5-17)22(30)26-10-7-21(29)27-18-8-11-28(12-9-18)14-15-1-6-19(24)20(25)13-15/h1-6,13,18H,7-12,14H2,(H,26,30)(H,27,29).
What are the key properties of 4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 480.35 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 60550207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).