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

C26H29Cl2F3N4O2 — CID 44533656

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H29Cl2F3N4O2/c27-22-10-4-18(16-23(22)28)5-11-24(36)32-13-2-1-3-14-35-15-12-21(17-35)34-25(37)33-20-8-6-19(7-9-20)26(29,30)31/h4-11,16,21H,1-3,12-15,17H2,(H,32,36)(H2,33,34,37)/b11-5+
InChIKeyLROQIJZEUPRJEP-VZUCSPMQSA-N
MW557.44 g/mol
LogP6.21
Rot. Bonds10

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533656) has the molecular formula C26H29Cl2F3N4O2 and a molecular weight of 557.44 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533656
Molecular FormulaC26H29Cl2F3N4O2
Molecular Weight557.44 g/mol
Exact Mass556.16
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H29Cl2F3N4O2/c27-22-10-4-18(16-23(22)28)5-11-24(36)32-13-2-1-3-14-35-15-12-21(17-35)34-25(37)33-20-8-6-19(7-9-20)26(29,30)31/h4-11,16,21H,1-3,12-15,17H2,(H,32,36)(H2,33,34,37)/b11-5+
InChIKeyLROQIJZEUPRJEP-VZUCSPMQSA-N
XLogP6.21
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.44
LogP ≤ 56.21
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-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide (CID 44533656) is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-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)C1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is LROQIJZEUPRJEP-VZUCSPMQSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O2/c27-22-10-4-18(16-23(22)28)5-11-24(36)32-13-2-1-3-14-35-15-12-21(17-35)34-25(37)33-20-8-6-19(7-9-20)26(29,30)31/h4-11,16,21H,1-3,12-15,17H2,(H,32,36)(H2,33,34,37)/b11-5+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 557.44 g/mol, XLogP of 6.21, 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-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).