[2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone

C25H26F7N3O — CID 20599018

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F7N3O/c1-15-10-19(26)5-6-20(15)22-14-33-7-9-35(22)23(36)34-8-3-2-4-21(34)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h5-6,10-13,21-22,33H,2-4,7-9,14H2,1H3/t21?,22-/m1/s1
InChIKeyZXVNENVDUDZJOX-FOIFJWKZSA-N
MW517.49 g/mol
LogP6.47
Rot. Bonds2

About [2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone

[2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 20599018) has the molecular formula C25H26F7N3O and a molecular weight of 517.49 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID20599018
Molecular FormulaC25H26F7N3O
Molecular Weight517.49 g/mol
Exact Mass517.20
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F7N3O/c1-15-10-19(26)5-6-20(15)22-14-33-7-9-35(22)23(36)34-8-3-2-4-21(34)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h5-6,10-13,21-22,33H,2-4,7-9,14H2,1H3/t21?,22-/m1/s1
InChIKeyZXVNENVDUDZJOX-FOIFJWKZSA-N
XLogP6.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone (CID 20599018) is [2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone is Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is ZXVNENVDUDZJOX-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H26F7N3O/c1-15-10-19(26)5-6-20(15)22-14-33-7-9-35(22)23(36)34-8-3-2-4-21(34)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h5-6,10-13,21-22,33H,2-4,7-9,14H2,1H3/t21?,22-/m1/s1.
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
[2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 517.49 g/mol, XLogP of 6.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]piperidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20599018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).