N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C21H26ClN5O — CID 55850513

IUPACN-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NC1CCCN(Cc2ccccc2)C1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C21H26ClN5O/c22-18-13-23-21(27-11-4-5-12-27)25-19(18)20(28)24-17-9-6-10-26(15-17)14-16-7-2-1-3-8-16/h1-3,7-8,13,17H,4-6,9-12,14-15H2,(H,24,28)
InChIKeyQHWHXOCNORMPOI-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.12
Rot. Bonds5

About N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 55850513) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID55850513
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC NameN-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NC1CCCN(Cc2ccccc2)C1)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C21H26ClN5O/c22-18-13-23-21(27-11-4-5-12-27)25-19(18)20(28)24-17-9-6-10-26(15-17)14-16-7-2-1-3-8-16/h1-3,7-8,13,17H,4-6,9-12,14-15H2,(H,24,28)
InChIKeyQHWHXOCNORMPOI-UHFFFAOYSA-N
XLogP3.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-chloro-N-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 55850513) is N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is O=C(NC1CCCN(Cc2ccccc2)C1)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is QHWHXOCNORMPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c22-18-13-23-21(27-11-4-5-12-27)25-19(18)20(28)24-17-9-6-10-26(15-17)14-16-7-2-1-3-8-16/h1-3,7-8,13,17H,4-6,9-12,14-15H2,(H,24,28).
What are the key properties of N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 399.93 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-3-yl)-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 55850513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).