[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C25H27F2N5O — CID 170636360

IUPAC[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCC(c2cn[nH]n2)C1
InChIInChI=1S/C25H27F2N5O/c26-21-5-1-17(2-6-21)24(18-3-7-22(27)8-4-18)19-9-12-31(13-10-19)25(33)32-14-11-20(16-32)23-15-28-30-29-23/h1-8,15,19-20,24H,9-14,16H2,(H,28,29,30)
InChIKeyQTDJRTYAAQNFDV-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.54
Rot. Bonds4

About [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636360) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID170636360
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCC(c2cn[nH]n2)C1
InChIInChI=1S/C25H27F2N5O/c26-21-5-1-17(2-6-21)24(18-3-7-22(27)8-4-18)19-9-12-31(13-10-19)25(33)32-14-11-20(16-32)23-15-28-30-29-23/h1-8,15,19-20,24H,9-14,16H2,(H,28,29,30)
InChIKeyQTDJRTYAAQNFDV-UHFFFAOYSA-N
XLogP4.54
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 170636360) is [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCC(c2cn[nH]n2)C1.
What is the InChIKey of [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is QTDJRTYAAQNFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O/c26-21-5-1-17(2-6-21)24(18-3-7-22(27)8-4-18)19-9-12-31(13-10-19)25(33)32-14-11-20(16-32)23-15-28-30-29-23/h1-8,15,19-20,24H,9-14,16H2,(H,28,29,30).
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 451.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).