1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide

C18H19ClFN3O2S — CID 42793397

IUPAC1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)N(Cc1nccs1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H19ClFN3O2S/c1-12(24)23-7-2-3-16(23)18(25)22(11-17-21-6-8-26-17)10-13-4-5-14(20)9-15(13)19/h4-6,8-9,16H,2-3,7,10-11H2,1H3
InChIKeyOQYBZJPNDPTDGX-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.48
Rot. Bonds5

About 1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide

1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42793397) has the molecular formula C18H19ClFN3O2S and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID42793397
Molecular FormulaC18H19ClFN3O2S
Molecular Weight395.89 g/mol
Exact Mass395.09
IUPAC Name1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)N(Cc1nccs1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H19ClFN3O2S/c1-12(24)23-7-2-3-16(23)18(25)22(11-17-21-6-8-26-17)10-13-4-5-14(20)9-15(13)19/h4-6,8-9,16H,2-3,7,10-11H2,1H3
InChIKeyOQYBZJPNDPTDGX-UHFFFAOYSA-N
XLogP3.48
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide (CID 42793397) is 1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)N(Cc1nccs1)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is OQYBZJPNDPTDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2S/c1-12(24)23-7-2-3-16(23)18(25)22(11-17-21-6-8-26-17)10-13-4-5-14(20)9-15(13)19/h4-6,8-9,16H,2-3,7,10-11H2,1H3.
What are the key properties of 1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide?
1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(2-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42793397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).