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

C27H32Cl2F2N4O3 — CID 44529153

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C27H32Cl2F2N4O3/c28-23-10-4-19(18-24(23)29)5-11-25(36)32-14-2-1-3-15-35-16-12-21(13-17-35)34-27(37)33-20-6-8-22(9-7-20)38-26(30)31/h4-11,18,21,26H,1-3,12-17H2,(H,32,36)(H2,33,34,37)/b11-5+
InChIKeyOZKQAQLGADMYDP-VZUCSPMQSA-N
MW569.48 g/mol
LogP6.18
Rot. Bonds12

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529153) has the molecular formula C27H32Cl2F2N4O3 and a molecular weight of 569.48 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44529153
Molecular FormulaC27H32Cl2F2N4O3
Molecular Weight569.48 g/mol
Exact Mass568.18
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C27H32Cl2F2N4O3/c28-23-10-4-19(18-24(23)29)5-11-25(36)32-14-2-1-3-15-35-16-12-21(13-17-35)34-27(37)33-20-6-8-22(9-7-20)38-26(30)31/h4-11,18,21,26H,1-3,12-17H2,(H,32,36)(H2,33,34,37)/b11-5+
InChIKeyOZKQAQLGADMYDP-VZUCSPMQSA-N
XLogP6.18
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.48
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44529153) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is OZKQAQLGADMYDP-VZUCSPMQSA-N. The full InChI is InChI=1S/C27H32Cl2F2N4O3/c28-23-10-4-19(18-24(23)29)5-11-25(36)32-14-2-1-3-15-35-16-12-21(13-17-35)34-27(37)33-20-6-8-22(9-7-20)38-26(30)31/h4-11,18,21,26H,1-3,12-17H2,(H,32,36)(H2,33,34,37)/b11-5+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 569.48 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(difluoromethoxy)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).