6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine

C25H28F3N3 — CID 131981300

IUPAC6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine
SMILESCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4)N3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3/c1-2-17-5-7-18(8-6-17)9-10-19-11-12-20(16-21(19)25(26,27)28)22-13-15-30-24(31-22)23-4-3-14-29-23/h5-8,11-13,16,23,29H,2-4,9-10,14-15H2,1H3,(H,30,31)
InChIKeyHFVPVSBJSABRQM-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.15
Rot. Bonds6

About 6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine

6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine (PubChem CID 131981300) has the molecular formula C25H28F3N3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine
PubChem CID131981300
Molecular FormulaC25H28F3N3
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine
SMILESCCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4)N3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3/c1-2-17-5-7-18(8-6-17)9-10-19-11-12-20(16-21(19)25(26,27)28)22-13-15-30-24(31-22)23-4-3-14-29-23/h5-8,11-13,16,23,29H,2-4,9-10,14-15H2,1H3,(H,30,31)
InChIKeyHFVPVSBJSABRQM-UHFFFAOYSA-N
XLogP5.15
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
The IUPAC name of 6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine (CID 131981300) is 6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine.
What is the SMILES notation for 6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
The canonical SMILES for 6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine is CCc1ccc(CCc2ccc(C3=CCN=C(C4CCCN4)N3)cc2C(F)(F)F)cc1.
What is the InChIKey of 6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
The InChIKey is HFVPVSBJSABRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3/c1-2-17-5-7-18(8-6-17)9-10-19-11-12-20(16-21(19)25(26,27)28)22-13-15-30-24(31-22)23-4-3-14-29-23/h5-8,11-13,16,23,29H,2-4,9-10,14-15H2,1H3,(H,30,31).
What are the key properties of 6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine?
6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine has a molecular weight of 427.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-2-pyrrolidin-2-yl-1,4-dihydropyrimidine is sourced from PubChem (CID 131981300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).