1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C20H20BrF3N2O3 — CID 55437870

IUPAC1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(c1ccc(Br)cc1)N1CCC(C(=O)N(Cc2ccco2)CC(F)(F)F)CC1
InChIInChI=1S/C20H20BrF3N2O3/c21-16-5-3-14(4-6-16)18(27)25-9-7-15(8-10-25)19(28)26(13-20(22,23)24)12-17-2-1-11-29-17/h1-6,11,15H,7-10,12-13H2
InChIKeyQSKYCMREJBOVEY-UHFFFAOYSA-N
MW473.29 g/mol
LogP4.49
Rot. Bonds5

About 1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 55437870) has the molecular formula C20H20BrF3N2O3 and a molecular weight of 473.29 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID55437870
Molecular FormulaC20H20BrF3N2O3
Molecular Weight473.29 g/mol
Exact Mass472.06
IUPAC Name1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(c1ccc(Br)cc1)N1CCC(C(=O)N(Cc2ccco2)CC(F)(F)F)CC1
InChIInChI=1S/C20H20BrF3N2O3/c21-16-5-3-14(4-6-16)18(27)25-9-7-15(8-10-25)19(28)26(13-20(22,23)24)12-17-2-1-11-29-17/h1-6,11,15H,7-10,12-13H2
InChIKeyQSKYCMREJBOVEY-UHFFFAOYSA-N
XLogP4.49
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(furan-3-carbonyl)-N-(furan-2-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 35699759
1-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 35318239
N-(furan-2-ylmethyl)-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 63714473
(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590625
N,1-bis(furan-2-ylmethyl)-N-prop-2-enylpiperidine-4-carboxamide
CID 50974230
5-bromo-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 60682663
2-amino-3,3,3-trifluoro-N-(furan-2-ylmethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 79793559
N-[1-(4-bromobenzoyl)piperidin-4-yl]furan-2-carboxamide
CID 108550026
N-(furan-2-ylmethyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 110019757
1-benzoyl-N-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 3305302
3-[cyclopropanecarbonyl(furan-2-ylmethyl)amino]propanoic acid
CID 82323935
N-benzyl-N-(furan-2-ylmethyl)cyclopentanecarboxamide
CID 52894765

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 55437870) is 1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is O=C(c1ccc(Br)cc1)N1CCC(C(=O)N(Cc2ccco2)CC(F)(F)F)CC1.
What is the InChIKey of 1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is QSKYCMREJBOVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N2O3/c21-16-5-3-14(4-6-16)18(27)25-9-7-15(8-10-25)19(28)26(13-20(22,23)24)12-17-2-1-11-29-17/h1-6,11,15H,7-10,12-13H2.
What are the key properties of 1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 473.29 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 55437870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).