3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile

C11H12ClF3N4S — CID 133371430

IUPAC3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H12ClF3N4S/c12-9-8(3-16)10(20-18-9)17-4-7-1-2-19(5-7)6-11(13,14)15/h7,17H,1-2,4-6H2
InChIKeyZMVVNSYRDCCLAR-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.96
Rot. Bonds4

About 3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 133371430) has the molecular formula C11H12ClF3N4S and a molecular weight of 324.76 g/mol. Its IUPAC name is 3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID133371430
Molecular FormulaC11H12ClF3N4S
Molecular Weight324.76 g/mol
Exact Mass324.04
IUPAC Name3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H12ClF3N4S/c12-9-8(3-16)10(20-18-9)17-4-7-1-2-19(5-7)6-11(13,14)15/h7,17H,1-2,4-6H2
InChIKeyZMVVNSYRDCCLAR-UHFFFAOYSA-N
XLogP2.96
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile (CID 133371430) is 3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is ZMVVNSYRDCCLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4S/c12-9-8(3-16)10(20-18-9)17-4-7-1-2-19(5-7)6-11(13,14)15/h7,17H,1-2,4-6H2.
What are the key properties of 3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 324.76 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133371430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).