4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

C23H25F3N4O — CID 139013237

IUPAC4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESC[C@@H]1CN(c2ccc(NCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H25F3N4O/c1-15-13-30(14-16(2)31-15)21-9-7-20(8-10-21)27-11-18-12-28-29-22(18)17-3-5-19(6-4-17)23(24,25)26/h3-10,12,15-16,27H,11,13-14H2,1-2H3,(H,28,29)/t15-,16+
InChIKeyDSOZWKVOLGJFGV-IYBDPMFKSA-N
MW430.47 g/mol
LogP5.32
Rot. Bonds5

About 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 139013237) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID139013237
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESC[C@@H]1CN(c2ccc(NCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H25F3N4O/c1-15-13-30(14-16(2)31-15)21-9-7-20(8-10-21)27-11-18-12-28-29-22(18)17-3-5-19(6-4-17)23(24,25)26/h3-10,12,15-16,27H,11,13-14H2,1-2H3,(H,28,29)/t15-,16+
InChIKeyDSOZWKVOLGJFGV-IYBDPMFKSA-N
XLogP5.32
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812412
1-(3-biphenyl-4-yl-1H-pyrazol-4-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine
CID 16190169
1-[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]-N-[[1-(2-methoxyethyl)-4-piperidyl]methyl]methanamine
CID 72545820
N-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-2-morpholino-ethanamine
CID 29219505
1-[4-[[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 53554428
1-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 155531380
1-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 155543075
N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazol-5-amine
CID 75386367
1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 26405864
4-[1-[(3-[1,1'-Biphenyl]-4-yl-1H-pyrazol-4-yl)methyl]-4-piperidinyl]morpholine
CID 28321200
1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-phenyl-3-piperidinamine
CID 45233001
2-[(3-fluorophenyl)methyl]-4-[(5-phenyl-1H-pyrazol-4-yl)methyl]morpholine
CID 45237842

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 139013237) is 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is C[C@@H]1CN(c2ccc(NCc3cn[nH]c3-c3ccc(C(F)(F)F)cc3)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is DSOZWKVOLGJFGV-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-15-13-30(14-16(2)31-15)21-9-7-20(8-10-21)27-11-18-12-28-29-22(18)17-3-5-19(6-4-17)23(24,25)26/h3-10,12,15-16,27H,11,13-14H2,1-2H3,(H,28,29)/t15-,16+.
What are the key properties of 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 430.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 139013237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).