3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide

C21H27N5O2 — CID 42423108

IUPAC3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide
SMILESCc1cccc(C(=O)NC2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)c1
InChIInChI=1S/C21H27N5O2/c1-15-5-4-6-16(13-15)20(27)22-17-7-9-18(10-8-17)26-14-19(23-24-26)21(28)25-11-2-3-12-25/h4-6,13-14,17-18H,2-3,7-12H2,1H3,(H,22,27)
InChIKeyPBPJPDHJVWZBTF-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.74
Rot. Bonds4

About 3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide

3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide (PubChem CID 42423108) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide
PubChem CID42423108
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide
SMILESCc1cccc(C(=O)NC2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)c1
InChIInChI=1S/C21H27N5O2/c1-15-5-4-6-16(13-15)20(27)22-17-7-9-18(10-8-17)26-14-19(23-24-26)21(28)25-11-2-3-12-25/h4-6,13-14,17-18H,2-3,7-12H2,1H3,(H,22,27)
InChIKeyPBPJPDHJVWZBTF-UHFFFAOYSA-N
XLogP2.74
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide (CID 42423108) is 3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide is Cc1cccc(C(=O)NC2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)c1.
What is the InChIKey of 3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide?
The InChIKey is PBPJPDHJVWZBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-5-4-6-16(13-15)20(27)22-17-7-9-18(10-8-17)26-14-19(23-24-26)21(28)25-11-2-3-12-25/h4-6,13-14,17-18H,2-3,7-12H2,1H3,(H,22,27).
What are the key properties of 3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide?
3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide has a molecular weight of 381.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzamide is sourced from PubChem (CID 42423108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).