2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide

C31H39ClF2N4O2 — CID 129197213

IUPAC2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(=C(F)F)c4ccccc4)CC3)CC2)cc1Cl
InChIInChI=1S/C31H39ClF2N4O2/c1-36(2)19-14-35-30(39)26-9-8-25(21-27(26)32)37-15-10-22(11-16-37)20-23-12-17-38(18-13-23)31(40)28(29(33)34)24-6-4-3-5-7-24/h3-9,21-23H,10-20H2,1-2H3,(H,35,39)
InChIKeyKKRUXTVCMLTEQM-UHFFFAOYSA-N
MW573.13 g/mol
LogP5.78
Rot. Bonds9

About 2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide

2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 129197213) has the molecular formula C31H39ClF2N4O2 and a molecular weight of 573.13 g/mol. Its IUPAC name is 2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID129197213
Molecular FormulaC31H39ClF2N4O2
Molecular Weight573.13 g/mol
Exact Mass572.27
IUPAC Name2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(=C(F)F)c4ccccc4)CC3)CC2)cc1Cl
InChIInChI=1S/C31H39ClF2N4O2/c1-36(2)19-14-35-30(39)26-9-8-25(21-27(26)32)37-15-10-22(11-16-37)20-23-12-17-38(18-13-23)31(40)28(29(33)34)24-6-4-3-5-7-24/h3-9,21-23H,10-20H2,1-2H3,(H,35,39)
InChIKeyKKRUXTVCMLTEQM-UHFFFAOYSA-N
XLogP5.78
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.13
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 129197213) is 2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(N2CCC(CC3CCN(C(=O)C(=C(F)F)c4ccccc4)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is KKRUXTVCMLTEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClF2N4O2/c1-36(2)19-14-35-30(39)26-9-8-25(21-27(26)32)37-15-10-22(11-16-37)20-23-12-17-38(18-13-23)31(40)28(29(33)34)24-6-4-3-5-7-24/h3-9,21-23H,10-20H2,1-2H3,(H,35,39).
What are the key properties of 2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?
2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 573.13 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[[1-(3,3-difluoro-2-phenylprop-2-enoyl)piperidin-4-yl]methyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 129197213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).