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

C23H21F7N4O2 — CID 139755538

IUPAC(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine
SMILESC[C@@H](O[C@@]1(c2ccc(F)cc2)COCCN1Cc1ncn[nH]1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F7N4O2/c1-14(15-8-17(22(25,26)27)10-18(9-15)23(28,29)30)36-21(16-2-4-19(24)5-3-16)12-35-7-6-34(21)11-20-31-13-32-33-20/h2-5,8-10,13-14H,6-7,11-12H2,1H3,(H,31,32,33)/t14-,21-/m1/s1
InChIKeyNJAOWQYYSTYSDS-SPLOXXLWSA-N
MW518.43 g/mol
LogP5.44
Rot. Bonds6

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

(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine (PubChem CID 139755538) has the molecular formula C23H21F7N4O2 and a molecular weight of 518.43 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine
PubChem CID139755538
Molecular FormulaC23H21F7N4O2
Molecular Weight518.43 g/mol
Exact Mass518.16
IUPAC Name(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine
SMILESC[C@@H](O[C@@]1(c2ccc(F)cc2)COCCN1Cc1ncn[nH]1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F7N4O2/c1-14(15-8-17(22(25,26)27)10-18(9-15)23(28,29)30)36-21(16-2-4-19(24)5-3-16)12-35-7-6-34(21)11-20-31-13-32-33-20/h2-5,8-10,13-14H,6-7,11-12H2,1H3,(H,31,32,33)/t14-,21-/m1/s1
InChIKeyNJAOWQYYSTYSDS-SPLOXXLWSA-N
XLogP5.44
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine?
The IUPAC name of (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine (CID 139755538) is (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine.
What is the SMILES notation for (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine?
The canonical SMILES for (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine is C[C@@H](O[C@@]1(c2ccc(F)cc2)COCCN1Cc1ncn[nH]1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine?
The InChIKey is NJAOWQYYSTYSDS-SPLOXXLWSA-N. The full InChI is InChI=1S/C23H21F7N4O2/c1-14(15-8-17(22(25,26)27)10-18(9-15)23(28,29)30)36-21(16-2-4-19(24)5-3-16)12-35-7-6-34(21)11-20-31-13-32-33-20/h2-5,8-10,13-14H,6-7,11-12H2,1H3,(H,31,32,33)/t14-,21-/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine?
(3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine has a molecular weight of 518.43 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylmethyl)morpholine is sourced from PubChem (CID 139755538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).