(2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

C24H21F7N4O2 — CID 11114153

IUPAC(2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
SMILESC[C@@H](O[C@H]1OCCN(CC#CCN=[N+]=[N-])C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F7N4O2/c1-15(17-12-18(23(26,27)28)14-19(13-17)24(29,30)31)37-22-21(16-4-6-20(25)7-5-16)35(10-11-36-22)9-3-2-8-33-34-32/h4-7,12-15,21-22H,8-11H2,1H3/t15-,21?,22-/m1/s1
InChIKeyWDPABLGLTMNYIY-WWFGYZFLSA-N
MW530.44 g/mol
LogP6.65
Rot. Bonds6

About (2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

(2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine (PubChem CID 11114153) has the molecular formula C24H21F7N4O2 and a molecular weight of 530.44 g/mol. Its IUPAC name is (2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine.

Molecular Properties

Compound Name(2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
PubChem CID11114153
Molecular FormulaC24H21F7N4O2
Molecular Weight530.44 g/mol
Exact Mass530.16
IUPAC Name(2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
SMILESC[C@@H](O[C@H]1OCCN(CC#CCN=[N+]=[N-])C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F7N4O2/c1-15(17-12-18(23(26,27)28)14-19(13-17)24(29,30)31)37-22-21(16-4-6-20(25)7-5-16)35(10-11-36-22)9-3-2-8-33-34-32/h4-7,12-15,21-22H,8-11H2,1H3/t15-,21?,22-/m1/s1
InChIKeyWDPABLGLTMNYIY-WWFGYZFLSA-N
XLogP6.65
TPSA70.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine?
The IUPAC name of (2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine (CID 11114153) is (2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine.
What is the SMILES notation for (2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine?
The canonical SMILES for (2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine is C[C@@H](O[C@H]1OCCN(CC#CCN=[N+]=[N-])C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine?
The InChIKey is WDPABLGLTMNYIY-WWFGYZFLSA-N. The full InChI is InChI=1S/C24H21F7N4O2/c1-15(17-12-18(23(26,27)28)14-19(13-17)24(29,30)31)37-22-21(16-4-6-20(25)7-5-16)35(10-11-36-22)9-3-2-8-33-34-32/h4-7,12-15,21-22H,8-11H2,1H3/t15-,21?,22-/m1/s1.
What are the key properties of (2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine?
(2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine has a molecular weight of 530.44 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine is sourced from PubChem (CID 11114153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).