2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C27H28FN5O5 — CID 173471718

IUPAC2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCOc1ccc(/C(=C\c2ccc(F)cc2)C(=O)NC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1OC
InChIInChI=1S/C27H28FN5O5/c1-37-23-8-5-18(14-24(23)38-2)22(13-17-3-6-20(28)7-4-17)26(35)31-21-9-11-33(12-10-21)27-29-15-19(16-30-27)25(34)32-36/h3-8,13-16,21,36H,9-12H2,1-2H3,(H,31,35)(H,32,34)/b22-13+
InChIKeyACILYFAFDDONEU-LPYMAVHISA-N
MW521.55 g/mol
LogP3.08
Rot. Bonds8

About 2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 173471718) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID173471718
Molecular FormulaC27H28FN5O5
Molecular Weight521.55 g/mol
Exact Mass521.21
IUPAC Name2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESCOc1ccc(/C(=C\c2ccc(F)cc2)C(=O)NC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1OC
InChIInChI=1S/C27H28FN5O5/c1-37-23-8-5-18(14-24(23)38-2)22(13-17-3-6-20(28)7-4-17)26(35)31-21-9-11-33(12-10-21)27-29-15-19(16-30-27)25(34)32-36/h3-8,13-16,21,36H,9-12H2,1-2H3,(H,31,35)(H,32,34)/b22-13+
InChIKeyACILYFAFDDONEU-LPYMAVHISA-N
XLogP3.08
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 173471718) is 2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is COc1ccc(/C(=C\c2ccc(F)cc2)C(=O)NC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1OC.
What is the InChIKey of 2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is ACILYFAFDDONEU-LPYMAVHISA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-37-23-8-5-18(14-24(23)38-2)22(13-17-3-6-20(28)7-4-17)26(35)31-21-9-11-33(12-10-21)27-29-15-19(16-30-27)25(34)32-36/h3-8,13-16,21,36H,9-12H2,1-2H3,(H,31,35)(H,32,34)/b22-13+.
What are the key properties of 2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 521.55 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 173471718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).