6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine

C27H28F3N3 — CID 145056552

IUPAC6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine
SMILESCC(C)(C)c1ccc(C#Cc2ccc(C3=CCN=C(C4CCCN4)N3)cc2C(F)(F)F)cc1
InChIInChI=1S/C27H28F3N3/c1-26(2,3)21-12-7-18(8-13-21)6-9-19-10-11-20(17-22(19)27(28,29)30)23-14-16-32-25(33-23)24-5-4-15-31-24/h7-8,10-14,17,24,31H,4-5,15-16H2,1-3H3,(H,32,33)
InChIKeyWFSVPHBRGOYXQM-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.50
Rot. Bonds2

About 6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine

6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine (PubChem CID 145056552) has the molecular formula C27H28F3N3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine
PubChem CID145056552
Molecular FormulaC27H28F3N3
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine
SMILESCC(C)(C)c1ccc(C#Cc2ccc(C3=CCN=C(C4CCCN4)N3)cc2C(F)(F)F)cc1
InChIInChI=1S/C27H28F3N3/c1-26(2,3)21-12-7-18(8-13-21)6-9-19-10-11-20(17-22(19)27(28,29)30)23-14-16-32-25(33-23)24-5-4-15-31-24/h7-8,10-14,17,24,31H,4-5,15-16H2,1-3H3,(H,32,33)
InChIKeyWFSVPHBRGOYXQM-UHFFFAOYSA-N
XLogP5.50
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
CID 11188163
N-[4,5-dihydro-1H-imidazol-2-yl-(2,3-dimethylphenyl)methyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 19889652
N-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 20370788
(4S,5R)-4,5-diphenyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1H-imidazole
CID 68565712
(4R,5S)-4,5-diphenyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1H-imidazole
CID 68565715
4,5-diphenyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1H-imidazole
CID 68565716
(4S,5R)-4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
CID 68565743
4,5-diphenyl-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-imidazole
CID 68565746
(4S,5R)-4,5-bis(3-fluorophenyl)-2-[2-(2-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole
CID 68568775
(4R,5S)-4,5-bis(3-fluorophenyl)-2-[2-(2-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole
CID 68568777
4,5-bis(3-fluorophenyl)-2-[2-(2-methylphenyl)ethyl]-4,5-dihydro-1H-imidazole
CID 68568780
(4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 87499585

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
The IUPAC name of 6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine (CID 145056552) is 6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine.
What is the SMILES notation for 6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
The canonical SMILES for 6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine is CC(C)(C)c1ccc(C#Cc2ccc(C3=CCN=C(C4CCCN4)N3)cc2C(F)(F)F)cc1.
What is the InChIKey of 6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
The InChIKey is WFSVPHBRGOYXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3/c1-26(2,3)21-12-7-18(8-13-21)6-9-19-10-11-20(17-22(19)27(28,29)30)23-14-16-32-25(33-23)24-5-4-15-31-24/h7-8,10-14,17,24,31H,4-5,15-16H2,1-3H3,(H,32,33).
What are the key properties of 6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine has a molecular weight of 451.54 g/mol, XLogP of 5.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine is sourced from PubChem (CID 145056552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).