(2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine

C21H21F3N4O2 — CID 54296320

IUPAC(2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine
SMILESC[C@@H](O[C@H]1OCCN(Cc2ncn[nH]2)C1c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C21H21F3N4O2/c1-13(15-8-17(23)10-18(24)9-15)30-21-20(14-2-4-16(22)5-3-14)28(6-7-29-21)11-19-25-12-26-27-19/h2-5,8-10,12-13,20-21H,6-7,11H2,1H3,(H,25,26,27)/t13-,20?,21-/m1/s1
InChIKeySBAIPBHRZKUCAK-UUXANJJHSA-N
MW418.42 g/mol
LogP3.90
Rot. Bonds6

About (2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine

(2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine (PubChem CID 54296320) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine.

Molecular Properties

Compound Name(2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine
PubChem CID54296320
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine
SMILESC[C@@H](O[C@H]1OCCN(Cc2ncn[nH]2)C1c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C21H21F3N4O2/c1-13(15-8-17(23)10-18(24)9-15)30-21-20(14-2-4-16(22)5-3-14)28(6-7-29-21)11-19-25-12-26-27-19/h2-5,8-10,12-13,20-21H,6-7,11H2,1H3,(H,25,26,27)/t13-,20?,21-/m1/s1
InChIKeySBAIPBHRZKUCAK-UUXANJJHSA-N
XLogP3.90
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine?
The IUPAC name of (2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine (CID 54296320) is (2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine.
What is the SMILES notation for (2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine?
The canonical SMILES for (2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine is C[C@@H](O[C@H]1OCCN(Cc2ncn[nH]2)C1c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of (2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine?
The InChIKey is SBAIPBHRZKUCAK-UUXANJJHSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13(15-8-17(23)10-18(24)9-15)30-21-20(14-2-4-16(22)5-3-14)28(6-7-29-21)11-19-25-12-26-27-19/h2-5,8-10,12-13,20-21H,6-7,11H2,1H3,(H,25,26,27)/t13-,20?,21-/m1/s1.
What are the key properties of (2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine?
(2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine has a molecular weight of 418.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(1R)-1-(3,5-difluorophenyl)ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine is sourced from PubChem (CID 54296320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).