1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

C25H31F3N4O2 — CID 4683424

IUPAC1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1C1CCN(C(=O)C(C)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C25H31F3N4O2/c1-18(24(33)32-11-9-19(10-12-32)21-5-3-4-6-22(21)34-2)30-13-15-31(16-14-30)23-8-7-20(17-29-23)25(26,27)28/h3-8,17-19H,9-16H2,1-2H3
InChIKeyIBLCWIZGTLCAON-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.03
Rot. Bonds5

About 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 4683424) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID4683424
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1C1CCN(C(=O)C(C)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C25H31F3N4O2/c1-18(24(33)32-11-9-19(10-12-32)21-5-3-4-6-22(21)34-2)30-13-15-31(16-14-30)23-8-7-20(17-29-23)25(26,27)28/h3-8,17-19H,9-16H2,1-2H3
InChIKeyIBLCWIZGTLCAON-UHFFFAOYSA-N
XLogP4.03
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 4683424) is 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is COc1ccccc1C1CCN(C(=O)C(C)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is IBLCWIZGTLCAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-18(24(33)32-11-9-19(10-12-32)21-5-3-4-6-22(21)34-2)30-13-15-31(16-14-30)23-8-7-20(17-29-23)25(26,27)28/h3-8,17-19H,9-16H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 476.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4683424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).