3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid

C25H25Cl3F3N3O4 — CID 44536968

IUPAC3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCN(CCNC(=O)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24Cl3N3O2.C2HF3O2/c24-18-3-1-2-17(15-18)23(31)27-10-13-29-11-8-19(9-12-29)28-22(30)7-5-16-4-6-20(25)21(26)14-16;3-2(4,5)1(6)7/h1-7,14-15,19H,8-13H2,(H,27,31)(H,28,30);(H,6,7)/b7-5+;
InChIKeyIBSAPJJHHIPRNR-GZOLSCHFSA-N
MW594.85 g/mol
LogP5.30
Rot. Bonds7

About 3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536968) has the molecular formula C25H25Cl3F3N3O4 and a molecular weight of 594.85 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44536968
Molecular FormulaC25H25Cl3F3N3O4
Molecular Weight594.85 g/mol
Exact Mass593.09
IUPAC Name3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCN(CCNC(=O)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24Cl3N3O2.C2HF3O2/c24-18-3-1-2-17(15-18)23(31)27-10-13-29-11-8-19(9-12-29)28-22(30)7-5-16-4-6-20(25)21(26)14-16;3-2(4,5)1(6)7/h1-7,14-15,19H,8-13H2,(H,27,31)(H,28,30);(H,6,7)/b7-5+;
InChIKeyIBSAPJJHHIPRNR-GZOLSCHFSA-N
XLogP5.30
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.85
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid (CID 44536968) is 3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1CCN(CCNC(=O)c2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is IBSAPJJHHIPRNR-GZOLSCHFSA-N. The full InChI is InChI=1S/C23H24Cl3N3O2.C2HF3O2/c24-18-3-1-2-17(15-18)23(31)27-10-13-29-11-8-19(9-12-29)28-22(30)7-5-16-4-6-20(25)21(26)14-16;3-2(4,5)1(6)7/h1-7,14-15,19H,8-13H2,(H,27,31)(H,28,30);(H,6,7)/b7-5+;.
What are the key properties of 3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.85 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).