1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C32H38F3N3O5 — CID 15840423

IUPAC1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C(Cc1ccc(OC2CCN(CC3CC3)CC2)cc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C32H38F3N3O5/c33-32(34,35)21-42-29-18-27(43-26-11-13-36(14-12-26)19-22-5-6-22)8-7-23(29)17-30(39)37-15-9-25(10-16-37)38-28-4-2-1-3-24(28)20-41-31(38)40/h1-4,7-8,18,22,25-26H,5-6,9-17,19-21H2
InChIKeyFESJTQVJBDVIDG-UHFFFAOYSA-N
MW601.67 g/mol
LogP5.57
Rot. Bonds9

About 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 15840423) has the molecular formula C32H38F3N3O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID15840423
Molecular FormulaC32H38F3N3O5
Molecular Weight601.67 g/mol
Exact Mass601.28
IUPAC Name1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C(Cc1ccc(OC2CCN(CC3CC3)CC2)cc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C32H38F3N3O5/c33-32(34,35)21-42-29-18-27(43-26-11-13-36(14-12-26)19-22-5-6-22)8-7-23(29)17-30(39)37-15-9-25(10-16-37)38-28-4-2-1-3-24(28)20-41-31(38)40/h1-4,7-8,18,22,25-26H,5-6,9-17,19-21H2
InChIKeyFESJTQVJBDVIDG-UHFFFAOYSA-N
XLogP5.57
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 15840423) is 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C(Cc1ccc(OC2CCN(CC3CC3)CC2)cc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is FESJTQVJBDVIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O5/c33-32(34,35)21-42-29-18-27(43-26-11-13-36(14-12-26)19-22-5-6-22)8-7-23(29)17-30(39)37-15-9-25(10-16-37)38-28-4-2-1-3-24(28)20-41-31(38)40/h1-4,7-8,18,22,25-26H,5-6,9-17,19-21H2.
What are the key properties of 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 601.67 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 15840423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).