N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide

C23H23ClN4O — CID 21037675

IUPACN-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C23H23ClN4O/c24-20-12-7-13-25-22(20)27-14-16-28(17-15-27)23(29)26-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,21H,14-17H2,(H,26,29)
InChIKeySSMOSRJWHMITHV-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.36
Rot. Bonds4

About N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide

N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide (PubChem CID 21037675) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
PubChem CID21037675
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC NameN-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C23H23ClN4O/c24-20-12-7-13-25-22(20)27-14-16-28(17-15-27)23(29)26-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,21H,14-17H2,(H,26,29)
InChIKeySSMOSRJWHMITHV-UHFFFAOYSA-N
XLogP4.36
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide (CID 21037675) is N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
The InChIKey is SSMOSRJWHMITHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c24-20-12-7-13-25-22(20)27-14-16-28(17-15-27)23(29)26-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,21H,14-17H2,(H,26,29).
What are the key properties of N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide has a molecular weight of 406.92 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 21037675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).