(Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one

C25H44FN5O2 — CID 174261079

IUPAC(Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)CCN(C)C/C=C(\F)C(=O)N2CCN(C(C)C)C(C)C2)CC1C
InChIInChI=1S/C25H44FN5O2/c1-8-24(32)31-16-13-28(17-22(31)6)20(4)9-11-27(7)12-10-23(26)25(33)29-14-15-30(19(2)3)21(5)18-29/h8,10,19-22H,1,9,11-18H2,2-7H3/b23-10-
InChIKeyODUNWIXJJZWTCG-RMORIDSASA-N
MW465.66 g/mol
LogP2.21
Rot. Bonds9

About (Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one

(Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one (PubChem CID 174261079) has the molecular formula C25H44FN5O2 and a molecular weight of 465.66 g/mol. Its IUPAC name is (Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
PubChem CID174261079
Molecular FormulaC25H44FN5O2
Molecular Weight465.66 g/mol
Exact Mass465.35
IUPAC Name(Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)CCN(C)C/C=C(\F)C(=O)N2CCN(C(C)C)C(C)C2)CC1C
InChIInChI=1S/C25H44FN5O2/c1-8-24(32)31-16-13-28(17-22(31)6)20(4)9-11-27(7)12-10-23(26)25(33)29-14-15-30(19(2)3)21(5)18-29/h8,10,19-22H,1,9,11-18H2,2-7H3/b23-10-
InChIKeyODUNWIXJJZWTCG-RMORIDSASA-N
XLogP2.21
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one (CID 174261079) is (Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one is C=CC(=O)N1CCN(C(C)CCN(C)C/C=C(\F)C(=O)N2CCN(C(C)C)C(C)C2)CC1C.
What is the InChIKey of (Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is ODUNWIXJJZWTCG-RMORIDSASA-N. The full InChI is InChI=1S/C25H44FN5O2/c1-8-24(32)31-16-13-28(17-22(31)6)20(4)9-11-27(7)12-10-23(26)25(33)29-14-15-30(19(2)3)21(5)18-29/h8,10,19-22H,1,9,11-18H2,2-7H3/b23-10-.
What are the key properties of (Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
(Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 465.66 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-4-[methyl-[3-(3-methyl-4-prop-2-enoylpiperazin-1-yl)butyl]amino]-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 174261079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).