[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C25H27F2N5O — CID 170636386

IUPAC[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCC(c2ncn[nH]2)C1
InChIInChI=1S/C25H27F2N5O/c26-21-5-1-17(2-6-21)23(18-3-7-22(27)8-4-18)19-9-12-31(13-10-19)25(33)32-14-11-20(15-32)24-28-16-29-30-24/h1-8,16,19-20,23H,9-15H2,(H,28,29,30)
InChIKeyRUHQFUQBZUGFBQ-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.54
Rot. Bonds4

About [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636386) 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-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID170636386
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCC(c2ncn[nH]2)C1
InChIInChI=1S/C25H27F2N5O/c26-21-5-1-17(2-6-21)23(18-3-7-22(27)8-4-18)19-9-12-31(13-10-19)25(33)32-14-11-20(15-32)24-28-16-29-30-24/h1-8,16,19-20,23H,9-15H2,(H,28,29,30)
InChIKeyRUHQFUQBZUGFBQ-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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Related Compounds

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70687723
3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine
CID 56874754
N-[2-(2-fluorophenyl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 71894028
3-(4-fluorophenyl)-3-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 46993011
3-[2-(3,4-difluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine
CID 56871420
1-(3-phenylbutyl)-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 122139451
N-{[1-(2-Fluorophenyl)cyclopentyl]methyl}-4-(4H-1,2,4-triazol-3-YL)piperidine-1-carboxamide
CID 122571908
5-[(3S)-1-[3-(2,6-difluorophenyl)propyl]piperidin-3-yl]-1H-1,2,4-triazol-3-amine
CID 129560169
[2-(4-fluorophenyl)cyclobutyl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 132321728
N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75512646
4-benzyl-1-[5-[3-(2,4-difluorophenyl)-1,2,4-triazol-1-yl]-1H-1,2,4-triazol-3-yl]piperidine
CID 66693062
2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
CID 130449493

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 170636386) is [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCC(c2ncn[nH]2)C1.
What is the InChIKey of [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RUHQFUQBZUGFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O/c26-21-5-1-17(2-6-21)23(18-3-7-22(27)8-4-18)19-9-12-31(13-10-19)25(33)32-14-11-20(15-32)24-28-16-29-30-24/h1-8,16,19-20,23H,9-15H2,(H,28,29,30).
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]-[3-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).