1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide

C19H24BrF2N3O3 — CID 121153933

IUPAC1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CN(C(=O)CCc3cc(Br)ccc3OC(F)F)C2)CC1
InChIInChI=1S/C19H24BrF2N3O3/c20-14-2-3-16(28-19(21)22)13(9-14)1-4-17(26)25-10-15(11-25)24-7-5-12(6-8-24)18(23)27/h2-3,9,12,15,19H,1,4-8,10-11H2,(H2,23,27)
InChIKeyOBGCJACJLSTZHI-UHFFFAOYSA-N
MW460.32 g/mol
LogP2.39
Rot. Bonds7

About 1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide

1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide (PubChem CID 121153933) has the molecular formula C19H24BrF2N3O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is 1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide
PubChem CID121153933
Molecular FormulaC19H24BrF2N3O3
Molecular Weight460.32 g/mol
Exact Mass459.10
IUPAC Name1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2CN(C(=O)CCc3cc(Br)ccc3OC(F)F)C2)CC1
InChIInChI=1S/C19H24BrF2N3O3/c20-14-2-3-16(28-19(21)22)13(9-14)1-4-17(26)25-10-15(11-25)24-7-5-12(6-8-24)18(23)27/h2-3,9,12,15,19H,1,4-8,10-11H2,(H2,23,27)
InChIKeyOBGCJACJLSTZHI-UHFFFAOYSA-N
XLogP2.39
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(triazol-1-yl)piperidin-1-yl]propan-1-one
CID 121151241
1-[1-[2-(4-bromophenyl)acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153974
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-[5-bromo-2-(difluoromethoxy)phenyl]propan-1-one
CID 90586676
1-[1-(3-phenylpropanoyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121153798
1-[1-[3-(2,6-dichlorophenyl)propanoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153914
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 90587170
1-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153923
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-(4-quinolin-8-yloxypiperidin-1-yl)propan-1-one
CID 121157282
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111095453
3-(5-bromo-2-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178581
1-[1-[2-(2-methoxyphenoxy)acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153845
1-[1-(2-thiophen-3-ylacetyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121154068

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide (CID 121153933) is 1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2CN(C(=O)CCc3cc(Br)ccc3OC(F)F)C2)CC1.
What is the InChIKey of 1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide?
The InChIKey is OBGCJACJLSTZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrF2N3O3/c20-14-2-3-16(28-19(21)22)13(9-14)1-4-17(26)25-10-15(11-25)24-7-5-12(6-8-24)18(23)27/h2-3,9,12,15,19H,1,4-8,10-11H2,(H2,23,27).
What are the key properties of 1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide?
1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide has a molecular weight of 460.32 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[5-bromo-2-(difluoromethoxy)phenyl]propanoyl]azetidin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 121153933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).