3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide

C22H24ClN5O — CID 131934591

IUPAC3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide
SMILESN#Cc1cccnc1N1CCC(NC(=O)c2ccc(N3CCCC3)c(Cl)c2)CC1
InChIInChI=1S/C22H24ClN5O/c23-19-14-16(5-6-20(19)27-10-1-2-11-27)22(29)26-18-7-12-28(13-8-18)21-17(15-24)4-3-9-25-21/h3-6,9,14,18H,1-2,7-8,10-13H2,(H,26,29)
InChIKeyFITPEGCAQKDBLD-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.61
Rot. Bonds4

About 3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide

3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 131934591) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide
PubChem CID131934591
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide
SMILESN#Cc1cccnc1N1CCC(NC(=O)c2ccc(N3CCCC3)c(Cl)c2)CC1
InChIInChI=1S/C22H24ClN5O/c23-19-14-16(5-6-20(19)27-10-1-2-11-27)22(29)26-18-7-12-28(13-8-18)21-17(15-24)4-3-9-25-21/h3-6,9,14,18H,1-2,7-8,10-13H2,(H,26,29)
InChIKeyFITPEGCAQKDBLD-UHFFFAOYSA-N
XLogP3.61
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide (CID 131934591) is 3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide is N#Cc1cccnc1N1CCC(NC(=O)c2ccc(N3CCCC3)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is FITPEGCAQKDBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c23-19-14-16(5-6-20(19)27-10-1-2-11-27)22(29)26-18-7-12-28(13-8-18)21-17(15-24)4-3-9-25-21/h3-6,9,14,18H,1-2,7-8,10-13H2,(H,26,29).
What are the key properties of 3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide?
3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 409.92 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 131934591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).