N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide

C22H19F7N4O3S — CID 167818065

IUPACN-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide
SMILESO=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2F)s1)C12CC3CC(C1)CC(C(F)(F)C(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C22H19F7N4O3S/c23-14-4-12(33(35)36)1-2-13(14)15-31-32-18(37-15)30-17(34)19-5-10-3-11(6-19)8-20(7-10,9-19)21(25,26)16(24)22(27,28)29/h1-2,4,10-11,16H,3,5-9H2,(H,30,32,34)
InChIKeyNHWMZGWOSCJRJU-UHFFFAOYSA-N
MW552.47 g/mol
LogP6.31
Rot. Bonds6

About N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide

N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide (PubChem CID 167818065) has the molecular formula C22H19F7N4O3S and a molecular weight of 552.47 g/mol. Its IUPAC name is N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide
PubChem CID167818065
Molecular FormulaC22H19F7N4O3S
Molecular Weight552.47 g/mol
Exact Mass552.11
IUPAC NameN-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide
SMILESO=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2F)s1)C12CC3CC(C1)CC(C(F)(F)C(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C22H19F7N4O3S/c23-14-4-12(33(35)36)1-2-13(14)15-31-32-18(37-15)30-17(34)19-5-10-3-11(6-19)8-20(7-10,9-19)21(25,26)16(24)22(27,28)29/h1-2,4,10-11,16H,3,5-9H2,(H,30,32,34)
InChIKeyNHWMZGWOSCJRJU-UHFFFAOYSA-N
XLogP6.31
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide?
The IUPAC name of N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide (CID 167818065) is N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide?
The canonical SMILES for N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide is O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2F)s1)C12CC3CC(C1)CC(C(F)(F)C(F)C(F)(F)F)(C3)C2.
What is the InChIKey of N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide?
The InChIKey is NHWMZGWOSCJRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7N4O3S/c23-14-4-12(33(35)36)1-2-13(14)15-31-32-18(37-15)30-17(34)19-5-10-3-11(6-19)8-20(7-10,9-19)21(25,26)16(24)22(27,28)29/h1-2,4,10-11,16H,3,5-9H2,(H,30,32,34).
What are the key properties of N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide?
N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide has a molecular weight of 552.47 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluoro-4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxamide is sourced from PubChem (CID 167818065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).