1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine

C22H25F2N5 — CID 131895554

IUPAC1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
SMILESFc1ccc(N2CCC(NCc3nncn3CCc3ccccc3)CC2)cc1F
InChIInChI=1S/C22H25F2N5/c23-20-7-6-19(14-21(20)24)28-12-9-18(10-13-28)25-15-22-27-26-16-29(22)11-8-17-4-2-1-3-5-17/h1-7,14,16,18,25H,8-13,15H2
InChIKeyNHUCYWPPPBABQN-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.56
Rot. Bonds7

About 1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine

1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine (PubChem CID 131895554) has the molecular formula C22H25F2N5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
PubChem CID131895554
Molecular FormulaC22H25F2N5
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
SMILESFc1ccc(N2CCC(NCc3nncn3CCc3ccccc3)CC2)cc1F
InChIInChI=1S/C22H25F2N5/c23-20-7-6-19(14-21(20)24)28-12-9-18(10-13-28)25-15-22-27-26-16-29(22)11-8-17-4-2-1-3-5-17/h1-7,14,16,18,25H,8-13,15H2
InChIKeyNHUCYWPPPBABQN-UHFFFAOYSA-N
XLogP3.56
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine (CID 131895554) is 1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine is Fc1ccc(N2CCC(NCc3nncn3CCc3ccccc3)CC2)cc1F.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine?
The InChIKey is NHUCYWPPPBABQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5/c23-20-7-6-19(14-21(20)24)28-12-9-18(10-13-28)25-15-22-27-26-16-29(22)11-8-17-4-2-1-3-5-17/h1-7,14,16,18,25H,8-13,15H2.
What are the key properties of 1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine?
1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine has a molecular weight of 397.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 131895554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).