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

C21H20F4N4 — CID 167821422

IUPACN-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESFc1ccccc1-c1[nH]ncc1CNC1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H20F4N4/c22-19-4-2-1-3-18(19)20-14(12-27-28-20)11-26-16-9-10-29(13-16)17-7-5-15(6-8-17)21(23,24)25/h1-8,12,16,26H,9-11,13H2,(H,27,28)
InChIKeyBPPUTZLMPDHTAB-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.60
Rot. Bonds5

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

N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 167821422) has the molecular formula C21H20F4N4 and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID167821422
Molecular FormulaC21H20F4N4
Molecular Weight404.41 g/mol
Exact Mass404.16
IUPAC NameN-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESFc1ccccc1-c1[nH]ncc1CNC1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H20F4N4/c22-19-4-2-1-3-18(19)20-14(12-27-28-20)11-26-16-9-10-29(13-16)17-7-5-15(6-8-17)21(23,24)25/h1-8,12,16,26H,9-11,13H2,(H,27,28)
InChIKeyBPPUTZLMPDHTAB-UHFFFAOYSA-N
XLogP4.60
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 167821422) is N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is Fc1ccccc1-c1[nH]ncc1CNC1CCN(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is BPPUTZLMPDHTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4/c22-19-4-2-1-3-18(19)20-14(12-27-28-20)11-26-16-9-10-29(13-16)17-7-5-15(6-8-17)21(23,24)25/h1-8,12,16,26H,9-11,13H2,(H,27,28).
What are the key properties of N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 404.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 167821422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).