(E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide

C22H18F8N2O — CID 87587208

IUPAC(E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc(F)c1)NC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H18F8N2O/c23-16-7-13(8-17(24)12-16)1-2-20(33)31-18-3-5-32(6-4-18)19-10-14(21(25,26)27)9-15(11-19)22(28,29)30/h1-2,7-12,18H,3-6H2,(H,31,33)/b2-1+
InChIKeyBOSXABMCWRTXRT-OWOJBTEDSA-N
MW478.38 g/mol
LogP5.80
Rot. Bonds4

About (E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide

(E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide (PubChem CID 87587208) has the molecular formula C22H18F8N2O and a molecular weight of 478.38 g/mol. Its IUPAC name is (E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide
PubChem CID87587208
Molecular FormulaC22H18F8N2O
Molecular Weight478.38 g/mol
Exact Mass478.13
IUPAC Name(E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc(F)c1)NC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H18F8N2O/c23-16-7-13(8-17(24)12-16)1-2-20(33)31-18-3-5-32(6-4-18)19-10-14(21(25,26)27)9-15(11-19)22(28,29)30/h1-2,7-12,18H,3-6H2,(H,31,33)/b2-1+
InChIKeyBOSXABMCWRTXRT-OWOJBTEDSA-N
XLogP5.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide (CID 87587208) is (E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide is O=C(/C=C/c1cc(F)cc(F)c1)NC1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide?
The InChIKey is BOSXABMCWRTXRT-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H18F8N2O/c23-16-7-13(8-17(24)12-16)1-2-20(33)31-18-3-5-32(6-4-18)19-10-14(21(25,26)27)9-15(11-19)22(28,29)30/h1-2,7-12,18H,3-6H2,(H,31,33)/b2-1+.
What are the key properties of (E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide?
(E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide has a molecular weight of 478.38 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[3,5-bis(trifluoromethyl)phenyl]piperidin-4-yl]-3-(3,5-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 87587208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).