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

C28H33Cl2F3N4O2 — CID 44533653

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H33Cl2F3N4O2/c1-36(27(39)35-22-9-7-21(8-10-22)28(31,32)33)23-13-17-37(18-14-23)16-4-2-3-15-34-26(38)12-6-20-5-11-24(29)25(30)19-20/h5-12,19,23H,2-4,13-18H2,1H3,(H,34,38)(H,35,39)/b12-6+
InChIKeyCTTZYFKGYRQOAR-WUXMJOGZSA-N
MW585.50 g/mol
LogP6.94
Rot. Bonds10

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533653) has the molecular formula C28H33Cl2F3N4O2 and a molecular weight of 585.50 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533653
Molecular FormulaC28H33Cl2F3N4O2
Molecular Weight585.50 g/mol
Exact Mass584.19
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C28H33Cl2F3N4O2/c1-36(27(39)35-22-9-7-21(8-10-22)28(31,32)33)23-13-17-37(18-14-23)16-4-2-3-15-34-26(38)12-6-20-5-11-24(29)25(30)19-20/h5-12,19,23H,2-4,13-18H2,1H3,(H,34,38)(H,35,39)/b12-6+
InChIKeyCTTZYFKGYRQOAR-WUXMJOGZSA-N
XLogP6.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.50
LogP ≤ 56.94
H-Bond Donors ≤ 52
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-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533653) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide is CN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is CTTZYFKGYRQOAR-WUXMJOGZSA-N. The full InChI is InChI=1S/C28H33Cl2F3N4O2/c1-36(27(39)35-22-9-7-21(8-10-22)28(31,32)33)23-13-17-37(18-14-23)16-4-2-3-15-34-26(38)12-6-20-5-11-24(29)25(30)19-20/h5-12,19,23H,2-4,13-18H2,1H3,(H,34,38)(H,35,39)/b12-6+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 585.50 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 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-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).