2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one

C31H36F6N2O5 — CID 159807035

IUPAC2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(C2CCOCC2)C1.O=C1CCOCC1
InChIInChI=1S/C26H28F6N2O3.C5H8O2/c1-36-21-15-18(25(27,28)29)14-20(26(30,31)32)22(21)23(35)33-24(17-6-3-2-4-7-17)10-5-11-34(16-24)19-8-12-37-13-9-19;6-5-1-3-7-4-2-5/h2-4,6-7,14-15,19H,5,8-13,16H2,1H3,(H,33,35);1-4H2
InChIKeyNKNLAXIKFYNTJP-UHFFFAOYSA-N
MW630.63 g/mol
LogP6.00
Rot. Bonds5

About 2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one

2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one (PubChem CID 159807035) has the molecular formula C31H36F6N2O5 and a molecular weight of 630.63 g/mol. Its IUPAC name is 2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one.

Molecular Properties

Compound Name2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one
PubChem CID159807035
Molecular FormulaC31H36F6N2O5
Molecular Weight630.63 g/mol
Exact Mass630.25
IUPAC Name2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(C2CCOCC2)C1.O=C1CCOCC1
InChIInChI=1S/C26H28F6N2O3.C5H8O2/c1-36-21-15-18(25(27,28)29)14-20(26(30,31)32)22(21)23(35)33-24(17-6-3-2-4-7-17)10-5-11-34(16-24)19-8-12-37-13-9-19;6-5-1-3-7-4-2-5/h2-4,6-7,14-15,19H,5,8-13,16H2,1H3,(H,33,35);1-4H2
InChIKeyNKNLAXIKFYNTJP-UHFFFAOYSA-N
XLogP6.00
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one?
The IUPAC name of 2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one (CID 159807035) is 2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one.
What is the SMILES notation for 2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one?
The canonical SMILES for 2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC1(c2ccccc2)CCCN(C2CCOCC2)C1.O=C1CCOCC1.
What is the InChIKey of 2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one?
The InChIKey is NKNLAXIKFYNTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O3.C5H8O2/c1-36-21-15-18(25(27,28)29)14-20(26(30,31)32)22(21)23(35)33-24(17-6-3-2-4-7-17)10-5-11-34(16-24)19-8-12-37-13-9-19;6-5-1-3-7-4-2-5/h2-4,6-7,14-15,19H,5,8-13,16H2,1H3,(H,33,35);1-4H2.
What are the key properties of 2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one?
2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one has a molecular weight of 630.63 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[1-(oxan-4-yl)-3-phenylpiperidin-3-yl]-4,6-bis(trifluoromethyl)benzamide;oxan-4-one is sourced from PubChem (CID 159807035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).