4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine

C27H24ClF4N3S — CID 16744103

IUPAC4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine
SMILESCC(C)(C)c1csc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIInChI=1S/C27H24ClF4N3S/c1-25(2,3)23-16-36-24(34-23)35-26(14-17-7-5-4-6-8-17,22-10-9-20(28)15-33-22)18-11-19(27(30,31)32)13-21(29)12-18/h4-13,15-16H,14H2,1-3H3,(H,34,35)
InChIKeyCMRDGCIXUCKBAD-UHFFFAOYSA-N
MW534.02 g/mol
LogP8.25
Rot. Bonds6

About 4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine

4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine (PubChem CID 16744103) has the molecular formula C27H24ClF4N3S and a molecular weight of 534.02 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine
PubChem CID16744103
Molecular FormulaC27H24ClF4N3S
Molecular Weight534.02 g/mol
Exact Mass533.13
IUPAC Name4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine
SMILESCC(C)(C)c1csc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1
InChIInChI=1S/C27H24ClF4N3S/c1-25(2,3)23-16-36-24(34-23)35-26(14-17-7-5-4-6-8-17,22-10-9-20(28)15-33-22)18-11-19(27(30,31)32)13-21(29)12-18/h4-13,15-16H,14H2,1-3H3,(H,34,35)
InChIKeyCMRDGCIXUCKBAD-UHFFFAOYSA-N
XLogP8.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine (CID 16744103) is 4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine is CC(C)(C)c1csc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)n1.
What is the InChIKey of 4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine?
The InChIKey is CMRDGCIXUCKBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N3S/c1-25(2,3)23-16-36-24(34-23)35-26(14-17-7-5-4-6-8-17,22-10-9-20(28)15-33-22)18-11-19(27(30,31)32)13-21(29)12-18/h4-13,15-16H,14H2,1-3H3,(H,34,35).
What are the key properties of 4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine?
4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine has a molecular weight of 534.02 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 16744103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).