N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide

C25H24F7N3O2 — CID 173115710

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide
SMILESCC(NC(=O)C1(NC(=O)C=Cc2ccc(F)cc2)CCNCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7N3O2/c1-15(17-12-18(24(27,28)29)14-19(13-17)25(30,31)32)34-22(37)23(8-10-33-11-9-23)35-21(36)7-4-16-2-5-20(26)6-3-16/h2-7,12-15,33H,8-11H2,1H3,(H,34,37)(H,35,36)
InChIKeyZEXVOGNPMUUMSD-UHFFFAOYSA-N
MW531.47 g/mol
LogP4.99
Rot. Bonds6

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide (PubChem CID 173115710) has the molecular formula C25H24F7N3O2 and a molecular weight of 531.47 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide
PubChem CID173115710
Molecular FormulaC25H24F7N3O2
Molecular Weight531.47 g/mol
Exact Mass531.18
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide
SMILESCC(NC(=O)C1(NC(=O)C=Cc2ccc(F)cc2)CCNCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F7N3O2/c1-15(17-12-18(24(27,28)29)14-19(13-17)25(30,31)32)34-22(37)23(8-10-33-11-9-23)35-21(36)7-4-16-2-5-20(26)6-3-16/h2-7,12-15,33H,8-11H2,1H3,(H,34,37)(H,35,36)
InChIKeyZEXVOGNPMUUMSD-UHFFFAOYSA-N
XLogP4.99
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 54.99
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-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide (CID 173115710) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide is CC(NC(=O)C1(NC(=O)C=Cc2ccc(F)cc2)CCNCC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide?
The InChIKey is ZEXVOGNPMUUMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F7N3O2/c1-15(17-12-18(24(27,28)29)14-19(13-17)25(30,31)32)34-22(37)23(8-10-33-11-9-23)35-21(36)7-4-16-2-5-20(26)6-3-16/h2-7,12-15,33H,8-11H2,1H3,(H,34,37)(H,35,36).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide has a molecular weight of 531.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-4-carboxamide is sourced from PubChem (CID 173115710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).