(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone

C23H31F3N2O — CID 126749050

IUPAC(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone
SMILESCCCCN1CC=C(C(=O)N2CCC(C3=CCC=C(C(F)(F)F)C=C3)CC2)CC1
InChIInChI=1S/C23H31F3N2O/c1-2-3-13-27-14-9-20(10-15-27)22(29)28-16-11-19(12-17-28)18-5-4-6-21(8-7-18)23(24,25)26/h5-9,19H,2-4,10-17H2,1H3
InChIKeyCMRFTYBMUZWWJV-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.03
Rot. Bonds5

About (1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone

(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone (PubChem CID 126749050) has the molecular formula C23H31F3N2O and a molecular weight of 408.51 g/mol. Its IUPAC name is (1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone
PubChem CID126749050
Molecular FormulaC23H31F3N2O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone
SMILESCCCCN1CC=C(C(=O)N2CCC(C3=CCC=C(C(F)(F)F)C=C3)CC2)CC1
InChIInChI=1S/C23H31F3N2O/c1-2-3-13-27-14-9-20(10-15-27)22(29)28-16-11-19(12-17-28)18-5-4-6-21(8-7-18)23(24,25)26/h5-9,19H,2-4,10-17H2,1H3
InChIKeyCMRFTYBMUZWWJV-UHFFFAOYSA-N
XLogP5.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone (CID 126749050) is (1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone is CCCCN1CC=C(C(=O)N2CCC(C3=CCC=C(C(F)(F)F)C=C3)CC2)CC1.
What is the InChIKey of (1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone?
The InChIKey is CMRFTYBMUZWWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O/c1-2-3-13-27-14-9-20(10-15-27)22(29)28-16-11-19(12-17-28)18-5-4-6-21(8-7-18)23(24,25)26/h5-9,19H,2-4,10-17H2,1H3.
What are the key properties of (1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone?
(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone has a molecular weight of 408.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3,6-dihydro-2H-pyridin-4-yl)-[4-[5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 126749050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).