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

C30H37Cl2F3N4O2 — CID 44533643

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H37Cl2F3N4O2/c31-26-12-6-23(21-27(26)32)7-13-28(40)36-16-2-1-3-18-39-19-14-22(15-20-39)5-4-17-37-29(41)38-25-10-8-24(9-11-25)30(33,34)35/h6-13,21-22H,1-5,14-20H2,(H,36,40)(H2,37,38,41)/b13-7+
InChIKeyAVESLRDNUJZJPD-NTUHNPAUSA-N
MW613.55 g/mol
LogP7.63
Rot. Bonds13

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533643) has the molecular formula C30H37Cl2F3N4O2 and a molecular weight of 613.55 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533643
Molecular FormulaC30H37Cl2F3N4O2
Molecular Weight613.55 g/mol
Exact Mass612.22
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H37Cl2F3N4O2/c31-26-12-6-23(21-27(26)32)7-13-28(40)36-16-2-1-3-18-39-19-14-22(15-20-39)5-4-17-37-29(41)38-25-10-8-24(9-11-25)30(33,34)35/h6-13,21-22H,1-5,14-20H2,(H,36,40)(H2,37,38,41)/b13-7+
InChIKeyAVESLRDNUJZJPD-NTUHNPAUSA-N
XLogP7.63
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.55
LogP ≤ 57.63
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-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533643) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNC(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is AVESLRDNUJZJPD-NTUHNPAUSA-N. The full InChI is InChI=1S/C30H37Cl2F3N4O2/c31-26-12-6-23(21-27(26)32)7-13-28(40)36-16-2-1-3-18-39-19-14-22(15-20-39)5-4-17-37-29(41)38-25-10-8-24(9-11-25)30(33,34)35/h6-13,21-22H,1-5,14-20H2,(H,36,40)(H2,37,38,41)/b13-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 613.55 g/mol, XLogP of 7.63, 13 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-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).