4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide

C22H21ClF3N3O2 — CID 74227983

IUPAC4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)cc1F)NC1(C(=O)NCc2ccc(F)cc2F)CCNCC1
InChIInChI=1S/C22H21ClF3N3O2/c23-16-4-1-14(18(25)11-16)3-6-20(30)29-22(7-9-27-10-8-22)21(31)28-13-15-2-5-17(24)12-19(15)26/h1-6,11-12,27H,7-10,13H2,(H,28,31)(H,29,30)/b6-3+
InChIKeySBTUWPSTUCZDNR-ZZXKWVIFSA-N
MW451.88 g/mol
LogP3.33
Rot. Bonds6

About 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide

4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 74227983) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID74227983
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)cc1F)NC1(C(=O)NCc2ccc(F)cc2F)CCNCC1
InChIInChI=1S/C22H21ClF3N3O2/c23-16-4-1-14(18(25)11-16)3-6-20(30)29-22(7-9-27-10-8-22)21(31)28-13-15-2-5-17(24)12-19(15)26/h1-6,11-12,27H,7-10,13H2,(H,28,31)(H,29,30)/b6-3+
InChIKeySBTUWPSTUCZDNR-ZZXKWVIFSA-N
XLogP3.33
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide (CID 74227983) is 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide is O=C(/C=C/c1ccc(Cl)cc1F)NC1(C(=O)NCc2ccc(F)cc2F)CCNCC1.
What is the InChIKey of 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is SBTUWPSTUCZDNR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c23-16-4-1-14(18(25)11-16)3-6-20(30)29-22(7-9-27-10-8-22)21(31)28-13-15-2-5-17(24)12-19(15)26/h1-6,11-12,27H,7-10,13H2,(H,28,31)(H,29,30)/b6-3+.
What are the key properties of 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide?
4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 451.88 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 74227983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).