(E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide

C22H30FN3O2 — CID 12005027

IUPAC(E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN3O2/c1-25(19-4-2-3-5-19)20-12-14-26(15-13-20)22(28)16-24-21(27)11-8-17-6-9-18(23)10-7-17/h6-11,19-20H,2-5,12-16H2,1H3,(H,24,27)/b11-8+
InChIKeyITJXUGLAOSIPKC-DHZHZOJOSA-N
MW387.50 g/mol
LogP2.82
Rot. Bonds6

About (E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 12005027) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID12005027
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name(E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN3O2/c1-25(19-4-2-3-5-19)20-12-14-26(15-13-20)22(28)16-24-21(27)11-8-17-6-9-18(23)10-7-17/h6-11,19-20H,2-5,12-16H2,1H3,(H,24,27)/b11-8+
InChIKeyITJXUGLAOSIPKC-DHZHZOJOSA-N
XLogP2.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide (CID 12005027) is (E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide is CN(C1CCCC1)C1CCN(C(=O)CNC(=O)/C=C/c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is ITJXUGLAOSIPKC-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-25(19-4-2-3-5-19)20-12-14-26(15-13-20)22(28)16-24-21(27)11-8-17-6-9-18(23)10-7-17/h6-11,19-20H,2-5,12-16H2,1H3,(H,24,27)/b11-8+.
What are the key properties of (E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 387.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-[cyclopentyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 12005027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).