N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide

C18H18BrCl2FN2OS — CID 59455827

IUPACN-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide
SMILESO=C(NCC1(F)CCN(Cc2cscc2Br)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H18BrCl2FN2OS/c19-16-10-26-9-13(16)8-24-3-1-18(22,2-4-24)11-23-17(25)12-5-14(20)7-15(21)6-12/h5-7,9-10H,1-4,8,11H2,(H,23,25)
InChIKeyIAYUOKPZOISDIP-UHFFFAOYSA-N
MW480.23 g/mol
LogP5.55
Rot. Bonds5

About N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide

N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide (PubChem CID 59455827) has the molecular formula C18H18BrCl2FN2OS and a molecular weight of 480.23 g/mol. Its IUPAC name is N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide
PubChem CID59455827
Molecular FormulaC18H18BrCl2FN2OS
Molecular Weight480.23 g/mol
Exact Mass477.97
IUPAC NameN-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide
SMILESO=C(NCC1(F)CCN(Cc2cscc2Br)CC1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H18BrCl2FN2OS/c19-16-10-26-9-13(16)8-24-3-1-18(22,2-4-24)11-23-17(25)12-5-14(20)7-15(21)6-12/h5-7,9-10H,1-4,8,11H2,(H,23,25)
InChIKeyIAYUOKPZOISDIP-UHFFFAOYSA-N
XLogP5.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.23
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide?
The IUPAC name of N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide (CID 59455827) is N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide.
What is the SMILES notation for N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide?
The canonical SMILES for N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide is O=C(NCC1(F)CCN(Cc2cscc2Br)CC1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide?
The InChIKey is IAYUOKPZOISDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrCl2FN2OS/c19-16-10-26-9-13(16)8-24-3-1-18(22,2-4-24)11-23-17(25)12-5-14(20)7-15(21)6-12/h5-7,9-10H,1-4,8,11H2,(H,23,25).
What are the key properties of N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide?
N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide has a molecular weight of 480.23 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromothiophen-3-yl)methyl]-4-fluoropiperidin-4-yl]methyl]-3,5-dichlorobenzamide is sourced from PubChem (CID 59455827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).