N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid

C19H21F3N6O2S — CID 166253775

IUPACN-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(NCc2cnnn2C2CCCNC2)cc(-c2nccs2)c1
InChIInChI=1S/C17H20N6S.C2HF3O2/c1-3-13(17-19-7-8-24-17)9-14(4-1)20-11-16-12-21-22-23(16)15-5-2-6-18-10-15;3-2(4,5)1(6)7/h1,3-4,7-9,12,15,18,20H,2,5-6,10-11H2;(H,6,7)
InChIKeyXTQOZMFFVVNELB-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.57
Rot. Bonds5

About N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid

N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 166253775) has the molecular formula C19H21F3N6O2S and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID166253775
Molecular FormulaC19H21F3N6O2S
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC NameN-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(NCc2cnnn2C2CCCNC2)cc(-c2nccs2)c1
InChIInChI=1S/C17H20N6S.C2HF3O2/c1-3-13(17-19-7-8-24-17)9-14(4-1)20-11-16-12-21-22-23(16)15-5-2-6-18-10-15;3-2(4,5)1(6)7/h1,3-4,7-9,12,15,18,20H,2,5-6,10-11H2;(H,6,7)
InChIKeyXTQOZMFFVVNELB-UHFFFAOYSA-N
XLogP3.57
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid (CID 166253775) is N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(NCc2cnnn2C2CCCNC2)cc(-c2nccs2)c1.
What is the InChIKey of N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is XTQOZMFFVVNELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S.C2HF3O2/c1-3-13(17-19-7-8-24-17)9-14(4-1)20-11-16-12-21-22-23(16)15-5-2-6-18-10-15;3-2(4,5)1(6)7/h1,3-4,7-9,12,15,18,20H,2,5-6,10-11H2;(H,6,7).
What are the key properties of N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid?
N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 454.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-piperidin-3-yltriazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166253775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).