N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C22H22F4N4 — CID 10273506

IUPACN-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCCNC1CCN(c2ccc(-c3cn[nH]c3-c3ccc(F)cc3)cc2C(F)(F)F)C1
InChIInChI=1S/C22H22F4N4/c1-2-27-17-9-10-30(13-17)20-8-5-15(11-19(20)22(24,25)26)18-12-28-29-21(18)14-3-6-16(23)7-4-14/h3-8,11-12,17,27H,2,9-10,13H2,1H3,(H,28,29)
InChIKeyWEAITAYXBCVAJU-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.09
Rot. Bonds5

About N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine

N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 10273506) has the molecular formula C22H22F4N4 and a molecular weight of 418.44 g/mol. Its IUPAC name is N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID10273506
Molecular FormulaC22H22F4N4
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC NameN-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCCNC1CCN(c2ccc(-c3cn[nH]c3-c3ccc(F)cc3)cc2C(F)(F)F)C1
InChIInChI=1S/C22H22F4N4/c1-2-27-17-9-10-30(13-17)20-8-5-15(11-19(20)22(24,25)26)18-12-28-29-21(18)14-3-6-16(23)7-4-14/h3-8,11-12,17,27H,2,9-10,13H2,1H3,(H,28,29)
InChIKeyWEAITAYXBCVAJU-UHFFFAOYSA-N
XLogP5.09
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 10273506) is N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine is CCNC1CCN(c2ccc(-c3cn[nH]c3-c3ccc(F)cc3)cc2C(F)(F)F)C1.
What is the InChIKey of N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is WEAITAYXBCVAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4/c1-2-27-17-9-10-30(13-17)20-8-5-15(11-19(20)22(24,25)26)18-12-28-29-21(18)14-3-6-16(23)7-4-14/h3-8,11-12,17,27H,2,9-10,13H2,1H3,(H,28,29).
What are the key properties of N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 418.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 10273506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).