N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C14H18F3N3O2S — CID 110395134

IUPACN-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCc1nc(C)c(CCNC(=O)C2CCCN2C(=O)C(F)(F)F)s1
InChIInChI=1S/C14H18F3N3O2S/c1-8-11(23-9(2)19-8)5-6-18-12(21)10-4-3-7-20(10)13(22)14(15,16)17/h10H,3-7H2,1-2H3,(H,18,21)
InChIKeyARMQQHOPIVDPJS-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.97
Rot. Bonds4

About N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 110395134) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID110395134
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC NameN-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCc1nc(C)c(CCNC(=O)C2CCCN2C(=O)C(F)(F)F)s1
InChIInChI=1S/C14H18F3N3O2S/c1-8-11(23-9(2)19-8)5-6-18-12(21)10-4-3-7-20(10)13(22)14(15,16)17/h10H,3-7H2,1-2H3,(H,18,21)
InChIKeyARMQQHOPIVDPJS-UHFFFAOYSA-N
XLogP1.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 110395134) is N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is Cc1nc(C)c(CCNC(=O)C2CCCN2C(=O)C(F)(F)F)s1.
What is the InChIKey of N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is ARMQQHOPIVDPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-8-11(23-9(2)19-8)5-6-18-12(21)10-4-3-7-20(10)13(22)14(15,16)17/h10H,3-7H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110395134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).