4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide

C14H22ClN3O2 — CID 59402442

IUPAC4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCCCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C14H22ClN3O2/c1-3-6-20-13-8-16-5-4-11(13)18-14(19)12-7-10(15)9(2)17-12/h7,11,13,16-17H,3-6,8H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyQKFGTYATCICOHV-YPMHNXCESA-N
MW299.80 g/mol
LogP1.86
Rot. Bonds5

About 4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide

4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 59402442) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID59402442
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCCCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C14H22ClN3O2/c1-3-6-20-13-8-16-5-4-11(13)18-14(19)12-7-10(15)9(2)17-12/h7,11,13,16-17H,3-6,8H2,1-2H3,(H,18,19)/t11-,13+/m1/s1
InChIKeyQKFGTYATCICOHV-YPMHNXCESA-N
XLogP1.86
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide (CID 59402442) is 4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide is CCCO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1.
What is the InChIKey of 4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is QKFGTYATCICOHV-YPMHNXCESA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-3-6-20-13-8-16-5-4-11(13)18-14(19)12-7-10(15)9(2)17-12/h7,11,13,16-17H,3-6,8H2,1-2H3,(H,18,19)/t11-,13+/m1/s1.
What are the key properties of 4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide?
4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 299.80 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59402442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).