[5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone

C31H37F2N5O3 — CID 134493191

IUPAC[5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2OC(F)F)CC1
InChIInChI=1S/C31H37F2N5O3/c1-21-17-22(2)26(35-23-10-13-36(14-11-23)27-7-3-4-8-28(27)41-31(32)33)18-25(21)30(40)37-15-16-38(24(19-37)20-39)29-9-5-6-12-34-29/h3-9,12,17-18,23-24,31,35,39H,10-11,13-16,19-20H2,1-2H3/t24-/m0/s1
InChIKeyCSTRZYJUXMVMTK-DEOSSOPVSA-N
MW565.67 g/mol
LogP4.70
Rot. Bonds8

About [5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone

[5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone (PubChem CID 134493191) has the molecular formula C31H37F2N5O3 and a molecular weight of 565.67 g/mol. Its IUPAC name is [5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone
PubChem CID134493191
Molecular FormulaC31H37F2N5O3
Molecular Weight565.67 g/mol
Exact Mass565.29
IUPAC Name[5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2OC(F)F)CC1
InChIInChI=1S/C31H37F2N5O3/c1-21-17-22(2)26(35-23-10-13-36(14-11-23)27-7-3-4-8-28(27)41-31(32)33)18-25(21)30(40)37-15-16-38(24(19-37)20-39)29-9-5-6-12-34-29/h3-9,12,17-18,23-24,31,35,39H,10-11,13-16,19-20H2,1-2H3/t24-/m0/s1
InChIKeyCSTRZYJUXMVMTK-DEOSSOPVSA-N
XLogP4.70
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone?
The IUPAC name of [5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone (CID 134493191) is [5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone?
The canonical SMILES for [5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone is Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2OC(F)F)CC1.
What is the InChIKey of [5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone?
The InChIKey is CSTRZYJUXMVMTK-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37F2N5O3/c1-21-17-22(2)26(35-23-10-13-36(14-11-23)27-7-3-4-8-28(27)41-31(32)33)18-25(21)30(40)37-15-16-38(24(19-37)20-39)29-9-5-6-12-34-29/h3-9,12,17-18,23-24,31,35,39H,10-11,13-16,19-20H2,1-2H3/t24-/m0/s1.
What are the key properties of [5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone?
[5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone has a molecular weight of 565.67 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone is sourced from PubChem (CID 134493191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).