(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

C15H23F3N2O — CID 114459950

IUPAC(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESCC(C)(C)C1=CCN(C(=O)C2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C15H23F3N2O/c1-13(2,3)11-4-8-20(9-5-11)12(21)14(15(16,17)18)6-7-19-10-14/h4,19H,5-10H2,1-3H3
InChIKeyRKAIUKUDAPERIB-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.73
Rot. Bonds1

About (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (PubChem CID 114459950) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
PubChem CID114459950
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESCC(C)(C)C1=CCN(C(=O)C2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C15H23F3N2O/c1-13(2,3)11-4-8-20(9-5-11)12(21)14(15(16,17)18)6-7-19-10-14/h4,19H,5-10H2,1-3H3
InChIKeyRKAIUKUDAPERIB-UHFFFAOYSA-N
XLogP2.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 72922392
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N-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
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N-ethyl-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
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N-cyclohex-3-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 65700477
N-[2-(cyclopenten-1-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 106175100
(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 106313755
(3-propan-2-ylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
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CID 107472806
4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
CID 113339622
3,6-dihydro-2H-pyridin-1-yl-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 113581268
(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (CID 114459950) is (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is CC(C)(C)C1=CCN(C(=O)C2(C(F)(F)F)CCNC2)CC1.
What is the InChIKey of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The InChIKey is RKAIUKUDAPERIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-13(2,3)11-4-8-20(9-5-11)12(21)14(15(16,17)18)6-7-19-10-14/h4,19H,5-10H2,1-3H3.
What are the key properties of (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone has a molecular weight of 304.36 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 114459950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).