(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide

C26H30Cl3FN4O2 — CID 44529151

IUPAC(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C26H30Cl3FN4O2/c27-21-7-4-18(16-22(21)28)5-9-25(35)31-12-2-1-3-13-34-14-10-19(11-15-34)32-26(36)33-20-6-8-24(30)23(29)17-20/h4-9,16-17,19H,1-3,10-15H2,(H,31,35)(H2,32,33,36)/b9-5+
InChIKeyIVDQYSCNUUMVKV-WEVVVXLNSA-N
MW555.91 g/mol
LogP6.37
Rot. Bonds10

About (E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide

(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529151) has the molecular formula C26H30Cl3FN4O2 and a molecular weight of 555.91 g/mol. Its IUPAC name is (E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID44529151
Molecular FormulaC26H30Cl3FN4O2
Molecular Weight555.91 g/mol
Exact Mass554.14
IUPAC Name(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C26H30Cl3FN4O2/c27-21-7-4-18(16-22(21)28)5-9-25(35)31-12-2-1-3-13-34-14-10-19(11-15-34)32-26(36)33-20-6-8-24(30)23(29)17-20/h4-9,16-17,19H,1-3,10-15H2,(H,31,35)(H2,32,33,36)/b9-5+
InChIKeyIVDQYSCNUUMVKV-WEVVVXLNSA-N
XLogP6.37
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.91
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529158
(E)-N-[5-[4-[(3-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529152
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529329
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 44529162
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
2-(3,4-dichlorophenyl)-N-[5-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide
CID 45481346
3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
CID 44525568
N-(3-chlorophenyl)-4-[6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]hexyl]-1,4-diazepane-1-carboxamide
CID 44529377
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 45480771
(E)-3-(3,4-dichlorophenyl)-N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 9264869
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2H-indazol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 45481124

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529151) is (E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is IVDQYSCNUUMVKV-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H30Cl3FN4O2/c27-21-7-4-18(16-22(21)28)5-9-25(35)31-12-2-1-3-13-34-14-10-19(11-15-34)32-26(36)33-20-6-8-24(30)23(29)17-20/h4-9,16-17,19H,1-3,10-15H2,(H,31,35)(H2,32,33,36)/b9-5+.
What are the key properties of (E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 555.91 g/mol, XLogP of 6.37, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).