N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide

C21H20F3N3O2 — CID 91912325

IUPACN-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
SMILESO=C(NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(C(F)(F)F)c1)c1ccncc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-3-1-2-14(10-15)20(29)27-17-4-5-18(27)12-16(11-17)26-19(28)13-6-8-25-9-7-13/h1-3,6-10,16-18H,4-5,11-12H2,(H,26,28)/t16?,17-,18+
InChIKeyNQUOXXOOPNBELF-AYHJJNSGSA-N
MW403.40 g/mol
LogP3.67
Rot. Bonds3

About N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide

N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide (PubChem CID 91912325) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
PubChem CID91912325
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
SMILESO=C(NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(C(F)(F)F)c1)c1ccncc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-3-1-2-14(10-15)20(29)27-17-4-5-18(27)12-16(11-17)26-19(28)13-6-8-25-9-7-13/h1-3,6-10,16-18H,4-5,11-12H2,(H,26,28)/t16?,17-,18+
InChIKeyNQUOXXOOPNBELF-AYHJJNSGSA-N
XLogP3.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide (CID 91912325) is N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide is O=C(NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(C(F)(F)F)c1)c1ccncc1.
What is the InChIKey of N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
The InChIKey is NQUOXXOOPNBELF-AYHJJNSGSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)15-3-1-2-14(10-15)20(29)27-17-4-5-18(27)12-16(11-17)26-19(28)13-6-8-25-9-7-13/h1-3,6-10,16-18H,4-5,11-12H2,(H,26,28)/t16?,17-,18+.
What are the key properties of N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide?
N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 91912325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).