4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine

C17H19ClF3N3S — CID 118630476

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2cc(Cl)cc(C(F)(F)F)c2)c(CN2CCC[C@H]2C)s1
InChIInChI=1S/C17H19ClF3N3S/c1-10-4-3-5-24(10)9-14-15(23-16(22-2)25-14)11-6-12(17(19,20)21)8-13(18)7-11/h6-8,10H,3-5,9H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyRACZTZLTTUQBIZ-SNVBAGLBSA-N
MW389.87 g/mol
LogP5.51
Rot. Bonds4

About 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine

4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 118630476) has the molecular formula C17H19ClF3N3S and a molecular weight of 389.87 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
PubChem CID118630476
Molecular FormulaC17H19ClF3N3S
Molecular Weight389.87 g/mol
Exact Mass389.09
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESCNc1nc(-c2cc(Cl)cc(C(F)(F)F)c2)c(CN2CCC[C@H]2C)s1
InChIInChI=1S/C17H19ClF3N3S/c1-10-4-3-5-24(10)9-14-15(23-16(22-2)25-14)11-6-12(17(19,20)21)8-13(18)7-11/h6-8,10H,3-5,9H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKeyRACZTZLTTUQBIZ-SNVBAGLBSA-N
XLogP5.51
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.87
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (CID 118630476) is 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is CNc1nc(-c2cc(Cl)cc(C(F)(F)F)c2)c(CN2CCC[C@H]2C)s1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is RACZTZLTTUQBIZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H19ClF3N3S/c1-10-4-3-5-24(10)9-14-15(23-16(22-2)25-14)11-6-12(17(19,20)21)8-13(18)7-11/h6-8,10H,3-5,9H2,1-2H3,(H,22,23)/t10-/m1/s1.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 389.87 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methyl-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 118630476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).