(Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide

C30H37F2N5O2 — CID 143994337

IUPAC(Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide
SMILESC/C=C(\N=C1\C(=C(C)C)NCCN1Cc1c(F)ccc(F)c1O)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H37F2N5O2/c1-4-26(30(39)34-22-12-15-36(16-13-22)18-21-8-6-5-7-9-21)35-29-27(20(2)3)33-14-17-37(29)19-23-24(31)10-11-25(32)28(23)38/h4-11,22,33,38H,12-19H2,1-3H3,(H,34,39)/b26-4-,35-29-
InChIKeyRUFCHUZABMXIQA-KFIPBPBNSA-N
MW537.66 g/mol
LogP4.45
Rot. Bonds7

About (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide

(Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide (PubChem CID 143994337) has the molecular formula C30H37F2N5O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide
PubChem CID143994337
Molecular FormulaC30H37F2N5O2
Molecular Weight537.66 g/mol
Exact Mass537.29
IUPAC Name(Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide
SMILESC/C=C(\N=C1\C(=C(C)C)NCCN1Cc1c(F)ccc(F)c1O)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H37F2N5O2/c1-4-26(30(39)34-22-12-15-36(16-13-22)18-21-8-6-5-7-9-21)35-29-27(20(2)3)33-14-17-37(29)19-23-24(31)10-11-25(32)28(23)38/h4-11,22,33,38H,12-19H2,1-3H3,(H,34,39)/b26-4-,35-29-
InChIKeyRUFCHUZABMXIQA-KFIPBPBNSA-N
XLogP4.45
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide with MolForge

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Related Compounds

3-Amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 11392536
3-Amino-5-(2-fluoro-6-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 11185783
3-Amino-5-(4-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 11220427
3-Amino-5-(3-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 11289689
2-(3,5-Difluoro-4-hydroxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89740279
2-[3-(3,3-difluoropropyl)-4-hydroxyphenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 118229481
2-(3-Fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(propylamino)-4(3H)-pyrimidinone
CID 135712811
5-(Dimethylamino)-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
CID 136054286
2-(3-Fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-4(3H)-pyrimidinone
CID 136334633
2-(3-fluoro-2-hydroxyphenyl)-3-[1-(3-fluorophenyl)ethyl]-6-methyl-5-[(Z)-prop-1-enyl]pyrimidin-4-one
CID 136415219
2-(3-fluoro-2-hydroxyphenyl)-3-[1-(3-fluorophenyl)ethyl]-6-methyl-5-[(E)-prop-1-enyl]pyrimidin-4-one
CID 136415221
N-[4-[2-[4-(5-fluoro-2-hydroxybenzenecarboximidoyl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxypiperidin-1-yl)acetamide
CID 136627923

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide?
The IUPAC name of (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide (CID 143994337) is (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide.
What is the SMILES notation for (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide?
The canonical SMILES for (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide is C/C=C(\N=C1\C(=C(C)C)NCCN1Cc1c(F)ccc(F)c1O)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide?
The InChIKey is RUFCHUZABMXIQA-KFIPBPBNSA-N. The full InChI is InChI=1S/C30H37F2N5O2/c1-4-26(30(39)34-22-12-15-36(16-13-22)18-21-8-6-5-7-9-21)35-29-27(20(2)3)33-14-17-37(29)19-23-24(31)10-11-25(32)28(23)38/h4-11,22,33,38H,12-19H2,1-3H3,(H,34,39)/b26-4-,35-29-.
What are the key properties of (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide?
(Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide has a molecular weight of 537.66 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide is sourced from PubChem (CID 143994337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).