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

C16H17ClF3N3S — CID 118630544

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESC[C@@H]1CCCN1Cc1sc(N)nc1-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17ClF3N3S/c1-9-3-2-4-23(9)8-13-14(22-15(21)24-13)10-5-11(16(18,19)20)7-12(17)6-10/h5-7,9H,2-4,8H2,1H3,(H2,21,22)/t9-/m1/s1
InChIKeyGLAQLCRDWARRRV-SECBINFHSA-N
MW375.85 g/mol
LogP5.05
Rot. Bonds3

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

4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 118630544) has the molecular formula C16H17ClF3N3S and a molecular weight of 375.85 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
PubChem CID118630544
Molecular FormulaC16H17ClF3N3S
Molecular Weight375.85 g/mol
Exact Mass375.08
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESC[C@@H]1CCCN1Cc1sc(N)nc1-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17ClF3N3S/c1-9-3-2-4-23(9)8-13-14(22-15(21)24-13)10-5-11(16(18,19)20)7-12(17)6-10/h5-7,9H,2-4,8H2,1H3,(H2,21,22)/t9-/m1/s1
InChIKeyGLAQLCRDWARRRV-SECBINFHSA-N
XLogP5.05
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.85
LogP ≤ 55.05
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]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (CID 118630544) is 4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is C[C@@H]1CCCN1Cc1sc(N)nc1-c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is GLAQLCRDWARRRV-SECBINFHSA-N. The full InChI is InChI=1S/C16H17ClF3N3S/c1-9-3-2-4-23(9)8-13-14(22-15(21)24-13)10-5-11(16(18,19)20)7-12(17)6-10/h5-7,9H,2-4,8H2,1H3,(H2,21,22)/t9-/m1/s1.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 375.85 g/mol, XLogP of 5.05, 3 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]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 118630544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).