N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide

C25H24F7N3O2 — CID 87587438

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC1(C(=O)NCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNCC1
InChIInChI=1S/C25H24F7N3O2/c26-20-4-1-16(2-5-20)3-6-21(36)35-23(8-11-33-12-9-23)22(37)34-10-7-17-13-18(24(27,28)29)15-19(14-17)25(30,31)32/h1-6,13-15,33H,7-12H2,(H,34,37)(H,35,36)/b6-3+
InChIKeyKUAYKUGGWSOHQU-ZZXKWVIFSA-N
MW531.47 g/mol
LogP4.47
Rot. Bonds7

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide (PubChem CID 87587438) has the molecular formula C25H24F7N3O2 and a molecular weight of 531.47 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide
PubChem CID87587438
Molecular FormulaC25H24F7N3O2
Molecular Weight531.47 g/mol
Exact Mass531.18
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC1(C(=O)NCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNCC1
InChIInChI=1S/C25H24F7N3O2/c26-20-4-1-16(2-5-20)3-6-21(36)35-23(8-11-33-12-9-23)22(37)34-10-7-17-13-18(24(27,28)29)15-19(14-17)25(30,31)32/h1-6,13-15,33H,7-12H2,(H,34,37)(H,35,36)/b6-3+
InChIKeyKUAYKUGGWSOHQU-ZZXKWVIFSA-N
XLogP4.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 54.47
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 N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide (CID 87587438) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide is O=C(/C=C/c1ccc(F)cc1)NC1(C(=O)NCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNCC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide?
The InChIKey is KUAYKUGGWSOHQU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H24F7N3O2/c26-20-4-1-16(2-5-20)3-6-21(36)35-23(8-11-33-12-9-23)22(37)34-10-7-17-13-18(24(27,28)29)15-19(14-17)25(30,31)32/h1-6,13-15,33H,7-12H2,(H,34,37)(H,35,36)/b6-3+.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide has a molecular weight of 531.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 87587438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).