2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone

C58H56F6N10O4 — CID 159852045

IUPAC2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESC#Cc1cncc(OC)c1.COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)c1.Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1N=[N+]=[N-]
InChIInChI=1S/C29H28F3N5O2.C21H21F3N4O.C8H7NO/c1-19-5-6-20(11-27(19)37-18-26(34-35-37)23-14-25(39-2)16-33-15-23)12-28(38)22-9-21(17-36-7-3-4-8-36)10-24(13-22)29(30,31)32;1-14-4-5-15(10-19(14)26-27-25)11-20(29)17-8-16(13-28-6-2-3-7-28)9-18(12-17)21(22,23)24;1-3-7-4-8(10-2)6-9-5-7/h5-6,9-11,13-16,18H,3-4,7-8,12,17H2,1-2H3;4-5,8-10,12H,2-3,6-7,11,13H2,1H3;1,4-6H,2H3
InChIKeyNQBDZBAIMKHSQR-UHFFFAOYSA-N
MW1071.14 g/mol
LogP12.73
Rot. Bonds15

About 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone

2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 159852045) has the molecular formula C58H56F6N10O4 and a molecular weight of 1071.14 g/mol. Its IUPAC name is 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID159852045
Molecular FormulaC58H56F6N10O4
Molecular Weight1071.14 g/mol
Exact Mass1070.44
IUPAC Name2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
SMILESC#Cc1cncc(OC)c1.COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)c1.Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1N=[N+]=[N-]
InChIInChI=1S/C29H28F3N5O2.C21H21F3N4O.C8H7NO/c1-19-5-6-20(11-27(19)37-18-26(34-35-37)23-14-25(39-2)16-33-15-23)12-28(38)22-9-21(17-36-7-3-4-8-36)10-24(13-22)29(30,31)32;1-14-4-5-15(10-19(14)26-27-25)11-20(29)17-8-16(13-28-6-2-3-7-28)9-18(12-17)21(22,23)24;1-3-7-4-8(10-2)6-9-5-7/h5-6,9-11,13-16,18H,3-4,7-8,12,17H2,1-2H3;4-5,8-10,12H,2-3,6-7,11,13H2,1H3;1,4-6H,2H3
InChIKeyNQBDZBAIMKHSQR-UHFFFAOYSA-N
XLogP12.73
TPSA164.33 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.14
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methyl-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 25171631
N-[3-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methylbenzamide
CID 58366354
3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366361
N-[3-[[ethyl(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methylbenzamide
CID 58366370
1-[3-[(Dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone
CID 58366428
3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366511
N-[3-butyl-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylbenzamide
CID 58366532
2-[3-[4-(5-Methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]ethanone
CID 58366534
2-[3-[4-(5-Methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
CID 58366584
3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366656
N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methylbenzamide
CID 58366689
3-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366773

Frequently Asked Questions

What is the IUPAC name of 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (CID 159852045) is 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is C#Cc1cncc(OC)c1.COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)c1.Cc1ccc(CC(=O)c2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1N=[N+]=[N-].
What is the InChIKey of 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NQBDZBAIMKHSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2.C21H21F3N4O.C8H7NO/c1-19-5-6-20(11-27(19)37-18-26(34-35-37)23-14-25(39-2)16-33-15-23)12-28(38)22-9-21(17-36-7-3-4-8-36)10-24(13-22)29(30,31)32;1-14-4-5-15(10-19(14)26-27-25)11-20(29)17-8-16(13-28-6-2-3-7-28)9-18(12-17)21(22,23)24;1-3-7-4-8(10-2)6-9-5-7/h5-6,9-11,13-16,18H,3-4,7-8,12,17H2,1-2H3;4-5,8-10,12H,2-3,6-7,11,13H2,1H3;1,4-6H,2H3.
What are the key properties of 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone?
2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1071.14 g/mol, XLogP of 12.73, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azido-4-methylphenyl)-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;3-ethynyl-5-methoxypyridine;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159852045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).