3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C19H18ClF3N4O — CID 11315855

IUPAC3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1C2CCC1CN(c1ncccc1Cl)C2
InChIInChI=1S/C19H18ClF3N4O/c20-16-5-2-8-24-17(16)26-10-14-6-7-15(11-26)27(14)18(28)25-13-4-1-3-12(9-13)19(21,22)23/h1-5,8-9,14-15H,6-7,10-11H2,(H,25,28)
InChIKeyMJYRFTMGOUIDLF-UHFFFAOYSA-N
MW410.83 g/mol
LogP4.64
Rot. Bonds2

About 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 11315855) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID11315855
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1C2CCC1CN(c1ncccc1Cl)C2
InChIInChI=1S/C19H18ClF3N4O/c20-16-5-2-8-24-17(16)26-10-14-6-7-15(11-26)27(14)18(28)25-13-4-1-3-12(9-13)19(21,22)23/h1-5,8-9,14-15H,6-7,10-11H2,(H,25,28)
InChIKeyMJYRFTMGOUIDLF-UHFFFAOYSA-N
XLogP4.64
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Related Compounds

3-(3-chloro-2-pyridinyl)-N-(4-iodophenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 11271332
3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610420
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
4-hydroxy-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4251973
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27826347
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 72716893
3-(3-methylimidazo[4,5-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 53191231
2-(2-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632330
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 11315855) is 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1C2CCC1CN(c1ncccc1Cl)C2.
What is the InChIKey of 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is MJYRFTMGOUIDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c20-16-5-2-8-24-17(16)26-10-14-6-7-15(11-26)27(14)18(28)25-13-4-1-3-12(9-13)19(21,22)23/h1-5,8-9,14-15H,6-7,10-11H2,(H,25,28).
What are the key properties of 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 410.83 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 11315855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).