3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide

C21H29ClFN3O2 — CID 89433480

IUPAC3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide
SMILESCC(C(=O)N1CCC[C@H]1C)N1CCC(CNC(=O)c2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C21H29ClFN3O2/c1-14-4-3-7-26(14)21(28)15(2)25-8-5-16(6-9-25)13-24-20(27)17-10-18(22)12-19(23)11-17/h10-12,14-16H,3-9,13H2,1-2H3,(H,24,27)/t14-,15?/m1/s1
InChIKeyDMSKTPKWEYMEBC-GICMACPYSA-N
MW409.93 g/mol
LogP3.32
Rot. Bonds5

About 3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide

3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide (PubChem CID 89433480) has the molecular formula C21H29ClFN3O2 and a molecular weight of 409.93 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide
PubChem CID89433480
Molecular FormulaC21H29ClFN3O2
Molecular Weight409.93 g/mol
Exact Mass409.19
IUPAC Name3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide
SMILESCC(C(=O)N1CCC[C@H]1C)N1CCC(CNC(=O)c2cc(F)cc(Cl)c2)CC1
InChIInChI=1S/C21H29ClFN3O2/c1-14-4-3-7-26(14)21(28)15(2)25-8-5-16(6-9-25)13-24-20(27)17-10-18(22)12-19(23)11-17/h10-12,14-16H,3-9,13H2,1-2H3,(H,24,27)/t14-,15?/m1/s1
InChIKeyDMSKTPKWEYMEBC-GICMACPYSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide (CID 89433480) is 3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide is CC(C(=O)N1CCC[C@H]1C)N1CCC(CNC(=O)c2cc(F)cc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide?
The InChIKey is DMSKTPKWEYMEBC-GICMACPYSA-N. The full InChI is InChI=1S/C21H29ClFN3O2/c1-14-4-3-7-26(14)21(28)15(2)25-8-5-16(6-9-25)13-24-20(27)17-10-18(22)12-19(23)11-17/h10-12,14-16H,3-9,13H2,1-2H3,(H,24,27)/t14-,15?/m1/s1.
What are the key properties of 3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide?
3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide has a molecular weight of 409.93 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[[1-[1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 89433480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).