[1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate

C24H29F3N6O3 — CID 91539116

IUPAC[1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate
SMILESNC(=O)OCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)CN2CCN(c3cnccn3)CC2)CC1
InChIInChI=1S/C24H29F3N6O3/c25-24(26,27)19-3-1-2-18(14-19)23(17-36-22(28)35)4-8-33(9-5-23)21(34)16-31-10-12-32(13-11-31)20-15-29-6-7-30-20/h1-3,6-7,14-15H,4-5,8-13,16-17H2,(H2,28,35)
InChIKeyVFVRLYGKEHUMHW-UHFFFAOYSA-N
MW506.53 g/mol
LogP2.27
Rot. Bonds6

About [1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate

[1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate (PubChem CID 91539116) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is [1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate.

Molecular Properties

Compound Name[1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate
PubChem CID91539116
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC Name[1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate
SMILESNC(=O)OCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)CN2CCN(c3cnccn3)CC2)CC1
InChIInChI=1S/C24H29F3N6O3/c25-24(26,27)19-3-1-2-18(14-19)23(17-36-22(28)35)4-8-33(9-5-23)21(34)16-31-10-12-32(13-11-31)20-15-29-6-7-30-20/h1-3,6-7,14-15H,4-5,8-13,16-17H2,(H2,28,35)
InChIKeyVFVRLYGKEHUMHW-UHFFFAOYSA-N
XLogP2.27
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate?
The IUPAC name of [1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate (CID 91539116) is [1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate.
What is the SMILES notation for [1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate?
The canonical SMILES for [1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate is NC(=O)OCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)CN2CCN(c3cnccn3)CC2)CC1.
What is the InChIKey of [1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate?
The InChIKey is VFVRLYGKEHUMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c25-24(26,27)19-3-1-2-18(14-19)23(17-36-22(28)35)4-8-33(9-5-23)21(34)16-31-10-12-32(13-11-31)20-15-29-6-7-30-20/h1-3,6-7,14-15H,4-5,8-13,16-17H2,(H2,28,35).
What are the key properties of [1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate?
[1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate has a molecular weight of 506.53 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate is sourced from PubChem (CID 91539116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).