N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine

C22H28F2N4O — CID 74809274

IUPACN-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine
SMILESCOc1ccc(C2NNCC2CNC2CCN(c3ccccc3F)CC2)c(F)c1
InChIInChI=1S/C22H28F2N4O/c1-29-17-6-7-18(20(24)12-17)22-15(14-26-27-22)13-25-16-8-10-28(11-9-16)21-5-3-2-4-19(21)23/h2-7,12,15-16,22,25-27H,8-11,13-14H2,1H3
InChIKeyNWPBTIKUJRRGLG-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.00
Rot. Bonds6

About N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine

N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine (PubChem CID 74809274) has the molecular formula C22H28F2N4O and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine
PubChem CID74809274
Molecular FormulaC22H28F2N4O
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC NameN-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine
SMILESCOc1ccc(C2NNCC2CNC2CCN(c3ccccc3F)CC2)c(F)c1
InChIInChI=1S/C22H28F2N4O/c1-29-17-6-7-18(20(24)12-17)22-15(14-26-27-22)13-25-16-8-10-28(11-9-16)21-5-3-2-4-19(21)23/h2-7,12,15-16,22,25-27H,8-11,13-14H2,1H3
InChIKeyNWPBTIKUJRRGLG-UHFFFAOYSA-N
XLogP3.00
TPSA48.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine?
The IUPAC name of N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine (CID 74809274) is N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine.
What is the SMILES notation for N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine?
The canonical SMILES for N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine is COc1ccc(C2NNCC2CNC2CCN(c3ccccc3F)CC2)c(F)c1.
What is the InChIKey of N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine?
The InChIKey is NWPBTIKUJRRGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O/c1-29-17-6-7-18(20(24)12-17)22-15(14-26-27-22)13-25-16-8-10-28(11-9-16)21-5-3-2-4-19(21)23/h2-7,12,15-16,22,25-27H,8-11,13-14H2,1H3.
What are the key properties of N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine?
N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine has a molecular weight of 402.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-fluoro-4-methoxyphenyl)pyrazolidin-4-yl]methyl]-1-(2-fluorophenyl)piperidin-4-amine is sourced from PubChem (CID 74809274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).