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

C27H31Cl2F3N4O2 — CID 44529154

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H31Cl2F3N4O2/c28-23-10-4-19(18-24(23)29)5-11-25(37)33-14-2-1-3-15-36-16-12-22(13-17-36)35-26(38)34-21-8-6-20(7-9-21)27(30,31)32/h4-11,18,22H,1-3,12-17H2,(H,33,37)(H2,34,35,38)/b11-5+
InChIKeyOFVABPOBOTZHPP-VZUCSPMQSA-N
MW571.47 g/mol
LogP6.60
Rot. Bonds10

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529154) has the molecular formula C27H31Cl2F3N4O2 and a molecular weight of 571.47 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44529154
Molecular FormulaC27H31Cl2F3N4O2
Molecular Weight571.47 g/mol
Exact Mass570.18
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H31Cl2F3N4O2/c28-23-10-4-19(18-24(23)29)5-11-25(37)33-14-2-1-3-15-36-16-12-22(13-17-36)35-26(38)34-21-8-6-20(7-9-21)27(30,31)32/h4-11,18,22H,1-3,12-17H2,(H,33,37)(H2,34,35,38)/b11-5+
InChIKeyOFVABPOBOTZHPP-VZUCSPMQSA-N
XLogP6.60
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 56.60
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44529154) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is OFVABPOBOTZHPP-VZUCSPMQSA-N. The full InChI is InChI=1S/C27H31Cl2F3N4O2/c28-23-10-4-19(18-24(23)29)5-11-25(37)33-14-2-1-3-15-36-16-12-22(13-17-36)35-26(38)34-21-8-6-20(7-9-21)27(30,31)32/h4-11,18,22H,1-3,12-17H2,(H,33,37)(H2,34,35,38)/b11-5+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 571.47 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).