3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide

C20H28Cl2FN3O3 — CID 59455789

IUPAC3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide
SMILESCOCC(C)(C)NC(=O)CN1CCC(F)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H28Cl2FN3O3/c1-19(2,13-29-3)25-17(27)11-26-6-4-20(23,5-7-26)12-24-18(28)14-8-15(21)10-16(22)9-14/h8-10H,4-7,11-13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeySMCZWYVXJDVKEF-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.07
Rot. Bonds8

About 3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide

3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide (PubChem CID 59455789) has the molecular formula C20H28Cl2FN3O3 and a molecular weight of 448.37 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide
PubChem CID59455789
Molecular FormulaC20H28Cl2FN3O3
Molecular Weight448.37 g/mol
Exact Mass447.15
IUPAC Name3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide
SMILESCOCC(C)(C)NC(=O)CN1CCC(F)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H28Cl2FN3O3/c1-19(2,13-29-3)25-17(27)11-26-6-4-20(23,5-7-26)12-24-18(28)14-8-15(21)10-16(22)9-14/h8-10H,4-7,11-13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeySMCZWYVXJDVKEF-UHFFFAOYSA-N
XLogP3.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide (CID 59455789) is 3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide is COCC(C)(C)NC(=O)CN1CCC(F)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is SMCZWYVXJDVKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2FN3O3/c1-19(2,13-29-3)25-17(27)11-26-6-4-20(23,5-7-26)12-24-18(28)14-8-15(21)10-16(22)9-14/h8-10H,4-7,11-13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide?
3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 448.37 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[4-fluoro-1-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 59455789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).