N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C16H18F4N4S — CID 25054942

IUPACN-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(CN2CCC(Nc3nnc(C(F)(F)F)s3)CC2)cc1F
InChIInChI=1S/C16H18F4N4S/c1-10-2-3-11(8-13(10)17)9-24-6-4-12(5-7-24)21-15-23-22-14(25-15)16(18,19)20/h2-3,8,12H,4-7,9H2,1H3,(H,21,23)
InChIKeyOELMOEPQIYSMPO-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.08
Rot. Bonds4

About N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 25054942) has the molecular formula C16H18F4N4S and a molecular weight of 374.41 g/mol. Its IUPAC name is N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID25054942
Molecular FormulaC16H18F4N4S
Molecular Weight374.41 g/mol
Exact Mass374.12
IUPAC NameN-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(CN2CCC(Nc3nnc(C(F)(F)F)s3)CC2)cc1F
InChIInChI=1S/C16H18F4N4S/c1-10-2-3-11(8-13(10)17)9-24-6-4-12(5-7-24)21-15-23-22-14(25-15)16(18,19)20/h2-3,8,12H,4-7,9H2,1H3,(H,21,23)
InChIKeyOELMOEPQIYSMPO-UHFFFAOYSA-N
XLogP4.08
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 25054942) is N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(CN2CCC(Nc3nnc(C(F)(F)F)s3)CC2)cc1F.
What is the InChIKey of N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OELMOEPQIYSMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N4S/c1-10-2-3-11(8-13(10)17)9-24-6-4-12(5-7-24)21-15-23-22-14(25-15)16(18,19)20/h2-3,8,12H,4-7,9H2,1H3,(H,21,23).
What are the key properties of N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 374.41 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 25054942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).