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

C27H31Cl2N5O2 — CID 44529137

IUPAC(E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESN#Cc1cccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C27H31Cl2N5O2/c28-24-9-7-20(18-25(24)29)8-10-26(35)31-13-2-1-3-14-34-15-11-22(12-16-34)32-27(36)33-23-6-4-5-21(17-23)19-30/h4-10,17-18,22H,1-3,11-16H2,(H,31,35)(H2,32,33,36)/b10-8+
InChIKeyVJPYWWPDZNICLA-CSKARUKUSA-N
MW528.48 g/mol
LogP5.45
Rot. Bonds10

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

(E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529137) has the molecular formula C27H31Cl2N5O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is (E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID44529137
Molecular FormulaC27H31Cl2N5O2
Molecular Weight528.48 g/mol
Exact Mass527.19
IUPAC Name(E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESN#Cc1cccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C27H31Cl2N5O2/c28-24-9-7-20(18-25(24)29)8-10-26(35)31-13-2-1-3-14-34-15-11-22(12-16-34)32-27(36)33-23-6-4-5-21(17-23)19-30/h4-10,17-18,22H,1-3,11-16H2,(H,31,35)(H2,32,33,36)/b10-8+
InChIKeyVJPYWWPDZNICLA-CSKARUKUSA-N
XLogP5.45
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.45
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)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529137) is (E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is N#Cc1cccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of (E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is VJPYWWPDZNICLA-CSKARUKUSA-N. The full InChI is InChI=1S/C27H31Cl2N5O2/c28-24-9-7-20(18-25(24)29)8-10-26(35)31-13-2-1-3-14-34-15-11-22(12-16-34)32-27(36)33-23-6-4-5-21(17-23)19-30/h4-10,17-18,22H,1-3,11-16H2,(H,31,35)(H2,32,33,36)/b10-8+.
What are the key properties of (E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 528.48 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[(3-cyanophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).