2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide

C21H22ClN3O2 — CID 46887515

IUPAC2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESN#Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIInChI=1S/C21H22ClN3O2/c22-18-7-6-16(19-8-5-15(12-23)13-24-19)11-17(18)20(26)25-14-21(27)9-3-1-2-4-10-21/h5-8,11,13,27H,1-4,9-10,14H2,(H,25,26)
InChIKeyDQMDJODITJLQNU-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.09
Rot. Bonds4

About 2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide

2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide (PubChem CID 46887515) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide
PubChem CID46887515
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide
SMILESN#Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1
InChIInChI=1S/C21H22ClN3O2/c22-18-7-6-16(19-8-5-15(12-23)13-24-19)11-17(18)20(26)25-14-21(27)9-3-1-2-4-10-21/h5-8,11,13,27H,1-4,9-10,14H2,(H,25,26)
InChIKeyDQMDJODITJLQNU-UHFFFAOYSA-N
XLogP4.09
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The IUPAC name of 2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide (CID 46887515) is 2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide is N#Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1.
What is the InChIKey of 2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide?
The InChIKey is DQMDJODITJLQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-18-7-6-16(19-8-5-15(12-23)13-24-19)11-17(18)20(26)25-14-21(27)9-3-1-2-4-10-21/h5-8,11,13,27H,1-4,9-10,14H2,(H,25,26).
What are the key properties of 2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide?
2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide has a molecular weight of 383.88 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(5-cyano-2-pyridinyl)-N-[(1-hydroxycycloheptyl)methyl]benzamide is sourced from PubChem (CID 46887515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).