(E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C26H29ClFN3O2 — CID 34820503

IUPAC(E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)CC1
InChIInChI=1S/C26H29ClFN3O2/c27-24-18-23(28)8-7-22(24)19-29-14-16-31(17-15-29)26(33)21-10-12-30(13-11-21)25(32)9-6-20-4-2-1-3-5-20/h1-9,18,21H,10-17,19H2/b9-6+
InChIKeyOBNVPCIZSRRQQA-RMKNXTFCSA-N
MW469.99 g/mol
LogP4.08
Rot. Bonds5

About (E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 34820503) has the molecular formula C26H29ClFN3O2 and a molecular weight of 469.99 g/mol. Its IUPAC name is (E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID34820503
Molecular FormulaC26H29ClFN3O2
Molecular Weight469.99 g/mol
Exact Mass469.19
IUPAC Name(E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)CC1
InChIInChI=1S/C26H29ClFN3O2/c27-24-18-23(28)8-7-22(24)19-29-14-16-31(17-15-29)26(33)21-10-12-30(13-11-21)25(32)9-6-20-4-2-1-3-5-20/h1-9,18,21H,10-17,19H2/b9-6+
InChIKeyOBNVPCIZSRRQQA-RMKNXTFCSA-N
XLogP4.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 34823435
(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86913295
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 42923947
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119853322
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 46524510
(E)-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19291066
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
1-[4-(2,4-difluorobenzoyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 141330450
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8623792
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9338593

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 34820503) is (E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)CC1.
What is the InChIKey of (E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is OBNVPCIZSRRQQA-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H29ClFN3O2/c27-24-18-23(28)8-7-22(24)19-29-14-16-31(17-15-29)26(33)21-10-12-30(13-11-21)25(32)9-6-20-4-2-1-3-5-20/h1-9,18,21H,10-17,19H2/b9-6+.
What are the key properties of (E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 469.99 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 34820503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).