1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one

C21H25ClFN5O2 — CID 45224979

IUPAC1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC1CCCCN1C(=O)c1cn(Cc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C21H25ClFN5O2/c22-18-12-16(23)7-6-15(18)13-27-14-19(24-25-27)21(30)28-10-2-1-4-17(28)8-11-26-9-3-5-20(26)29/h6-7,12,14,17H,1-5,8-11,13H2
InChIKeyRFQIURCHCOJMQO-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.13
Rot. Bonds6

About 1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one

1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 45224979) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is 1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
PubChem CID45224979
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC1CCCCN1C(=O)c1cn(Cc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C21H25ClFN5O2/c22-18-12-16(23)7-6-15(18)13-27-14-19(24-25-27)21(30)28-10-2-1-4-17(28)8-11-26-9-3-5-20(26)29/h6-7,12,14,17H,1-5,8-11,13H2
InChIKeyRFQIURCHCOJMQO-UHFFFAOYSA-N
XLogP3.13
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one (CID 45224979) is 1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCC1CCCCN1C(=O)c1cn(Cc2ccc(F)cc2Cl)nn1.
What is the InChIKey of 1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one?
The InChIKey is RFQIURCHCOJMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c22-18-12-16(23)7-6-15(18)13-27-14-19(24-25-27)21(30)28-10-2-1-4-17(28)8-11-26-9-3-5-20(26)29/h6-7,12,14,17H,1-5,8-11,13H2.
What are the key properties of 1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one?
1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 433.92 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carbonyl]piperidin-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45224979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).