[4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C27H26F3N3O4 — CID 156537011

IUPAC[4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1cc([C@H]2CN(c3ccc(C(F)(F)F)cc3)CCN2C(=O)c2ccc(C3(O)COC3)cc2)ccn1
InChIInChI=1S/C27H26F3N3O4/c1-36-24-14-19(10-11-31-24)23-15-32(22-8-6-21(7-9-22)27(28,29)30)12-13-33(23)25(34)18-2-4-20(5-3-18)26(35)16-37-17-26/h2-11,14,23,35H,12-13,15-17H2,1H3/t23-/m1/s1
InChIKeyCIVDVQNDEKPNFU-HSZRJFAPSA-N
MW513.52 g/mol
LogP4.03
Rot. Bonds5

About [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 156537011) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID156537011
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name[4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1cc([C@H]2CN(c3ccc(C(F)(F)F)cc3)CCN2C(=O)c2ccc(C3(O)COC3)cc2)ccn1
InChIInChI=1S/C27H26F3N3O4/c1-36-24-14-19(10-11-31-24)23-15-32(22-8-6-21(7-9-22)27(28,29)30)12-13-33(23)25(34)18-2-4-20(5-3-18)26(35)16-37-17-26/h2-11,14,23,35H,12-13,15-17H2,1H3/t23-/m1/s1
InChIKeyCIVDVQNDEKPNFU-HSZRJFAPSA-N
XLogP4.03
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 156537011) is [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1cc([C@H]2CN(c3ccc(C(F)(F)F)cc3)CCN2C(=O)c2ccc(C3(O)COC3)cc2)ccn1.
What is the InChIKey of [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is CIVDVQNDEKPNFU-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-36-24-14-19(10-11-31-24)23-15-32(22-8-6-21(7-9-22)27(28,29)30)12-13-33(23)25(34)18-2-4-20(5-3-18)26(35)16-37-17-26/h2-11,14,23,35H,12-13,15-17H2,1H3/t23-/m1/s1.
What are the key properties of [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 513.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyoxetan-3-yl)phenyl]-[(2S)-2-(2-methoxy-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 156537011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).