4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride

C12H18ClF2N3OS — CID 120955202

IUPAC4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1cnc(CCN(C)C(=O)C2CC(F)(F)CN2)s1.Cl
InChIInChI=1S/C12H17F2N3OS.ClH/c1-8-6-15-10(19-8)3-4-17(2)11(18)9-5-12(13,14)7-16-9;/h6,9,16H,3-5,7H2,1-2H3;1H
InChIKeyPAXMMMLKJKHCMW-UHFFFAOYSA-N
MW325.81 g/mol
LogP1.87
Rot. Bonds4

About 4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride

4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 120955202) has the molecular formula C12H18ClF2N3OS and a molecular weight of 325.81 g/mol. Its IUPAC name is 4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID120955202
Molecular FormulaC12H18ClF2N3OS
Molecular Weight325.81 g/mol
Exact Mass325.08
IUPAC Name4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1cnc(CCN(C)C(=O)C2CC(F)(F)CN2)s1.Cl
InChIInChI=1S/C12H17F2N3OS.ClH/c1-8-6-15-10(19-8)3-4-17(2)11(18)9-5-12(13,14)7-16-9;/h6,9,16H,3-5,7H2,1-2H3;1H
InChIKeyPAXMMMLKJKHCMW-UHFFFAOYSA-N
XLogP1.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride (CID 120955202) is 4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1cnc(CCN(C)C(=O)C2CC(F)(F)CN2)s1.Cl.
What is the InChIKey of 4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is PAXMMMLKJKHCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3OS.ClH/c1-8-6-15-10(19-8)3-4-17(2)11(18)9-5-12(13,14)7-16-9;/h6,9,16H,3-5,7H2,1-2H3;1H.
What are the key properties of 4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride?
4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 325.81 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 120955202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).