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

C16H16F6N4OS — CID 25054944

IUPACN-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)Oc1cccc(CN2CCC(Nc3nnc(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C16H16F6N4OS/c17-15(18,19)13-24-25-14(28-13)23-11-4-6-26(7-5-11)9-10-2-1-3-12(8-10)27-16(20,21)22/h1-3,8,11H,4-7,9H2,(H,23,25)
InChIKeyLEVCNVNNKIYESS-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.53
Rot. Bonds5

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

N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 25054944) has the molecular formula C16H16F6N4OS and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID25054944
Molecular FormulaC16H16F6N4OS
Molecular Weight426.39 g/mol
Exact Mass426.09
IUPAC NameN-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)Oc1cccc(CN2CCC(Nc3nnc(C(F)(F)F)s3)CC2)c1
InChIInChI=1S/C16H16F6N4OS/c17-15(18,19)13-24-25-14(28-13)23-11-4-6-26(7-5-11)9-10-2-1-3-12(8-10)27-16(20,21)22/h1-3,8,11H,4-7,9H2,(H,23,25)
InChIKeyLEVCNVNNKIYESS-UHFFFAOYSA-N
XLogP4.53
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 25054944) is N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)Oc1cccc(CN2CCC(Nc3nnc(C(F)(F)F)s3)CC2)c1.
What is the InChIKey of N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LEVCNVNNKIYESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N4OS/c17-15(18,19)13-24-25-14(28-13)23-11-4-6-26(7-5-11)9-10-2-1-3-12(8-10)27-16(20,21)22/h1-3,8,11H,4-7,9H2,(H,23,25).
What are the key properties of N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 426.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 25054944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).