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

C25H20ClF4N3S — CID 16744102

IUPACN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine
SMILESCc1nc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)sc1C
InChIInChI=1S/C25H20ClF4N3S/c1-15-16(2)34-23(32-15)33-24(13-17-6-4-3-5-7-17,22-9-8-20(26)14-31-22)18-10-19(25(28,29)30)12-21(27)11-18/h3-12,14H,13H2,1-2H3,(H,32,33)
InChIKeyZRVUPIGBFQSZNY-UHFFFAOYSA-N
MW505.97 g/mol
LogP7.56
Rot. Bonds6

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

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine (PubChem CID 16744102) has the molecular formula C25H20ClF4N3S and a molecular weight of 505.97 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine
PubChem CID16744102
Molecular FormulaC25H20ClF4N3S
Molecular Weight505.97 g/mol
Exact Mass505.10
IUPAC NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine
SMILESCc1nc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)sc1C
InChIInChI=1S/C25H20ClF4N3S/c1-15-16(2)34-23(32-15)33-24(13-17-6-4-3-5-7-17,22-9-8-20(26)14-31-22)18-10-19(25(28,29)30)12-21(27)11-18/h3-12,14H,13H2,1-2H3,(H,32,33)
InChIKeyZRVUPIGBFQSZNY-UHFFFAOYSA-N
XLogP7.56
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine (CID 16744102) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine is Cc1nc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)sc1C.
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine?
The InChIKey is ZRVUPIGBFQSZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N3S/c1-15-16(2)34-23(32-15)33-24(13-17-6-4-3-5-7-17,22-9-8-20(26)14-31-22)18-10-19(25(28,29)30)12-21(27)11-18/h3-12,14H,13H2,1-2H3,(H,32,33).
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine?
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine has a molecular weight of 505.97 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 16744102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).