(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

C28H28F4N2O2 — CID 118356527

IUPAC(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
SMILESC[C@H]1CNC[C@@H](CCc2c(F)cccc2NC(=O)C[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)O1
InChIInChI=1S/C28H28F4N2O2/c1-17-15-33-16-23(36-17)9-10-24-26(32)3-2-4-27(24)34-28(35)14-25(18-5-7-20(29)8-6-18)19-11-21(30)13-22(31)12-19/h2-8,11-13,17,23,25,33H,9-10,14-16H2,1H3,(H,34,35)/t17-,23+,25-/m0/s1
InChIKeyJVBAPBONXCXZRX-YRSQORNKSA-N
MW500.54 g/mol
LogP5.71
Rot. Bonds8

About (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 118356527) has the molecular formula C28H28F4N2O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
PubChem CID118356527
Molecular FormulaC28H28F4N2O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
SMILESC[C@H]1CNC[C@@H](CCc2c(F)cccc2NC(=O)C[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)O1
InChIInChI=1S/C28H28F4N2O2/c1-17-15-33-16-23(36-17)9-10-24-26(32)3-2-4-27(24)34-28(35)14-25(18-5-7-20(29)8-6-18)19-11-21(30)13-22(31)12-19/h2-8,11-13,17,23,25,33H,9-10,14-16H2,1H3,(H,34,35)/t17-,23+,25-/m0/s1
InChIKeyJVBAPBONXCXZRX-YRSQORNKSA-N
XLogP5.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (CID 118356527) is (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is C[C@H]1CNC[C@@H](CCc2c(F)cccc2NC(=O)C[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)O1.
What is the InChIKey of (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is JVBAPBONXCXZRX-YRSQORNKSA-N. The full InChI is InChI=1S/C28H28F4N2O2/c1-17-15-33-16-23(36-17)9-10-24-26(32)3-2-4-27(24)34-28(35)14-25(18-5-7-20(29)8-6-18)19-11-21(30)13-22(31)12-19/h2-8,11-13,17,23,25,33H,9-10,14-16H2,1H3,(H,34,35)/t17-,23+,25-/m0/s1.
What are the key properties of (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 500.54 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 118356527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).