N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide

C23H27FN2O2 — CID 67550704

IUPACN-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESC[C@@H]1CN(c2cccc([C@H](C)NC(=O)C=Cc3ccc(F)cc3)c2)C[C@H](C)O1
InChIInChI=1S/C23H27FN2O2/c1-16-14-26(15-17(2)28-16)22-6-4-5-20(13-22)18(3)25-23(27)12-9-19-7-10-21(24)11-8-19/h4-13,16-18H,14-15H2,1-3H3,(H,25,27)/t16-,17+,18-/m0/s1
InChIKeySJGNGOUFWLNZRG-KSZLIROESA-N
MW382.48 g/mol
LogP4.33
Rot. Bonds5

About N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide

N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 67550704) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID67550704
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC NameN-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESC[C@@H]1CN(c2cccc([C@H](C)NC(=O)C=Cc3ccc(F)cc3)c2)C[C@H](C)O1
InChIInChI=1S/C23H27FN2O2/c1-16-14-26(15-17(2)28-16)22-6-4-5-20(13-22)18(3)25-23(27)12-9-19-7-10-21(24)11-8-19/h4-13,16-18H,14-15H2,1-3H3,(H,25,27)/t16-,17+,18-/m0/s1
InChIKeySJGNGOUFWLNZRG-KSZLIROESA-N
XLogP4.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide
CID 22605666
(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 11749382
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
N-[(1R)-1-[3-[2-(aminomethyl)morpholin-4-yl]phenyl]ethyl]-3-(3,5-difluorophenyl)prop-2-enamide
CID 91521603
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 91224360
(E)-N-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 43907234
(E)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 9410111
(E)-3-(4-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 42990101
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
(E)-3-(4-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473280
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide (CID 67550704) is N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide is C[C@@H]1CN(c2cccc([C@H](C)NC(=O)C=Cc3ccc(F)cc3)c2)C[C@H](C)O1.
What is the InChIKey of N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is SJGNGOUFWLNZRG-KSZLIROESA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-16-14-26(15-17(2)28-16)22-6-4-5-20(13-22)18(3)25-23(27)12-9-19-7-10-21(24)11-8-19/h4-13,16-18H,14-15H2,1-3H3,(H,25,27)/t16-,17+,18-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide?
N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 382.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 67550704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).