(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide

C30H33FN4O3 — CID 143047113

IUPAC(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
SMILESO=C(/C=C/C(Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)NCCN1CCCC1
InChIInChI=1S/C30H33FN4O3/c31-24-8-13-27(14-9-24)38-28-15-10-25(11-16-28)33-30(37)34-26(22-23-6-2-1-3-7-23)12-17-29(36)32-18-21-35-19-4-5-20-35/h1-3,6-17,26H,4-5,18-22H2,(H,32,36)(H2,33,34,37)/b17-12+
InChIKeyFXVCKDURRZQOBR-SFQUDFHCSA-N
MW516.62 g/mol
LogP5.12
Rot. Bonds11

About (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide

(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide (PubChem CID 143047113) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide.

Molecular Properties

Compound Name(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
PubChem CID143047113
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
SMILESO=C(/C=C/C(Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)NCCN1CCCC1
InChIInChI=1S/C30H33FN4O3/c31-24-8-13-27(14-9-24)38-28-15-10-25(11-16-28)33-30(37)34-26(22-23-6-2-1-3-7-23)12-17-29(36)32-18-21-35-19-4-5-20-35/h1-3,6-17,26H,4-5,18-22H2,(H,32,36)(H2,33,34,37)/b17-12+
InChIKeyFXVCKDURRZQOBR-SFQUDFHCSA-N
XLogP5.12
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 72753695
(E,4S)-N-(3-iodopropyl)-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
CID 70338444
(E,4S)-N-[2-(ethylamino)ethyl]-4-[(4-phenoxyphenyl)carbamoylamino]-5-phenylpent-2-enamide
CID 11271401
tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate
CID 69429561
4-[(4-phenoxyphenyl)carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 58843179
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 58843181
(E,4S)-N-[3-(diethylamino)propyl]-5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enamide
CID 11214170
(3R)-3-[[(cyanoamino)-[4-(4-fluorophenoxy)anilino]methylidene]amino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 10324175
methyl 5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pent-2-enoate
CID 69430531
N'-(4-fluorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 42268330
2-[cyano-[N'-[4-(4-fluorophenoxy)phenyl]carbamimidoyl]amino]-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 91369998
N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 123154586

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide?
The IUPAC name of (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide (CID 143047113) is (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide.
What is the SMILES notation for (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide?
The canonical SMILES for (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide is O=C(/C=C/C(Cc1ccccc1)NC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)NCCN1CCCC1.
What is the InChIKey of (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide?
The InChIKey is FXVCKDURRZQOBR-SFQUDFHCSA-N. The full InChI is InChI=1S/C30H33FN4O3/c31-24-8-13-27(14-9-24)38-28-15-10-25(11-16-28)33-30(37)34-26(22-23-6-2-1-3-7-23)12-17-29(36)32-18-21-35-19-4-5-20-35/h1-3,6-17,26H,4-5,18-22H2,(H,32,36)(H2,33,34,37)/b17-12+.
What are the key properties of (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide?
(E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide has a molecular weight of 516.62 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-(4-fluorophenoxy)phenyl]carbamoylamino]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide is sourced from PubChem (CID 143047113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).