(3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine

C22H22F3N3O — CID 53322647

IUPAC(3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine
SMILESC[C@H]1COCCN1Cc1cccc(-c2ncc(-c3cccc(C(F)(F)F)c3)[nH]2)c1
InChIInChI=1S/C22H22F3N3O/c1-15-14-29-9-8-28(15)13-16-4-2-6-18(10-16)21-26-12-20(27-21)17-5-3-7-19(11-17)22(23,24)25/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyHWCMNGZGIQKDGG-HNNXBMFYSA-N
MW401.43 g/mol
LogP4.98
Rot. Bonds4

About (3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine

(3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine (PubChem CID 53322647) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is (3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name(3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine
PubChem CID53322647
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name(3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine
SMILESC[C@H]1COCCN1Cc1cccc(-c2ncc(-c3cccc(C(F)(F)F)c3)[nH]2)c1
InChIInChI=1S/C22H22F3N3O/c1-15-14-29-9-8-28(15)13-16-4-2-6-18(10-16)21-26-12-20(27-21)17-5-3-7-19(11-17)22(23,24)25/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyHWCMNGZGIQKDGG-HNNXBMFYSA-N
XLogP4.98
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine?
The IUPAC name of (3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine (CID 53322647) is (3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine.
What is the SMILES notation for (3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine?
The canonical SMILES for (3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine is C[C@H]1COCCN1Cc1cccc(-c2ncc(-c3cccc(C(F)(F)F)c3)[nH]2)c1.
What is the InChIKey of (3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine?
The InChIKey is HWCMNGZGIQKDGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-15-14-29-9-8-28(15)13-16-4-2-6-18(10-16)21-26-12-20(27-21)17-5-3-7-19(11-17)22(23,24)25/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,26,27)/t15-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine?
(3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine has a molecular weight of 401.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[[3-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 53322647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).