2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline

C31H30F7N5O2 — CID 158708508

IUPAC2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESC[C@@H](O[C@H]1OCCN(Cc2nc(-c3ccccc3N(C)C)n[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H30F7N5O2/c1-18(20-14-21(30(33,34)35)16-22(15-20)31(36,37)38)45-29-27(19-8-10-23(32)11-9-19)43(12-13-44-29)17-26-39-28(41-40-26)24-6-4-5-7-25(24)42(2)3/h4-11,14-16,18,27,29H,12-13,17H2,1-3H3,(H,39,40,41)/t18-,27?,29-/m1/s1
InChIKeyIIKQIEBRWRRSBL-PYXKCFJMSA-N
MW637.60 g/mol
LogP7.39
Rot. Bonds8

About 2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline

2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline (PubChem CID 158708508) has the molecular formula C31H30F7N5O2 and a molecular weight of 637.60 g/mol. Its IUPAC name is 2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
PubChem CID158708508
Molecular FormulaC31H30F7N5O2
Molecular Weight637.60 g/mol
Exact Mass637.23
IUPAC Name2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESC[C@@H](O[C@H]1OCCN(Cc2nc(-c3ccccc3N(C)C)n[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H30F7N5O2/c1-18(20-14-21(30(33,34)35)16-22(15-20)31(36,37)38)45-29-27(19-8-10-23(32)11-9-19)43(12-13-44-29)17-26-39-28(41-40-26)24-6-4-5-7-25(24)42(2)3/h4-11,14-16,18,27,29H,12-13,17H2,1-3H3,(H,39,40,41)/t18-,27?,29-/m1/s1
InChIKeyIIKQIEBRWRRSBL-PYXKCFJMSA-N
XLogP7.39
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.60
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline (CID 158708508) is 2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline is C[C@@H](O[C@H]1OCCN(Cc2nc(-c3ccccc3N(C)C)n[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The InChIKey is IIKQIEBRWRRSBL-PYXKCFJMSA-N. The full InChI is InChI=1S/C31H30F7N5O2/c1-18(20-14-21(30(33,34)35)16-22(15-20)31(36,37)38)45-29-27(19-8-10-23(32)11-9-19)43(12-13-44-29)17-26-39-28(41-40-26)24-6-4-5-7-25(24)42(2)3/h4-11,14-16,18,27,29H,12-13,17H2,1-3H3,(H,39,40,41)/t18-,27?,29-/m1/s1.
What are the key properties of 2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline has a molecular weight of 637.60 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 158708508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).