(2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate

C34H30F3N5O7 — CID 87880009

IUPAC(2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate
SMILESCOc1cc(CC(=O)Nc2ccc(C(CC(=O)OC(=O)C(F)(F)F)NC(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C34H30F3N5O7/c1-20-6-3-4-8-25(20)41-33(47)42-26-14-9-21(16-28(26)48-2)17-29(43)39-24-12-10-22(11-13-24)27(18-30(44)49-32(46)34(35,36)37)40-31(45)23-7-5-15-38-19-23/h3-16,19,27H,17-18H2,1-2H3,(H,39,43)(H,40,45)(H2,41,42,47)
InChIKeyUSXDIMQNJAZEGD-UHFFFAOYSA-N
MW677.64 g/mol
LogP5.72
Rot. Bonds11

About (2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate

(2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate (PubChem CID 87880009) has the molecular formula C34H30F3N5O7 and a molecular weight of 677.64 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate
PubChem CID87880009
Molecular FormulaC34H30F3N5O7
Molecular Weight677.64 g/mol
Exact Mass677.21
IUPAC Name(2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate
SMILESCOc1cc(CC(=O)Nc2ccc(C(CC(=O)OC(=O)C(F)(F)F)NC(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C34H30F3N5O7/c1-20-6-3-4-8-25(20)41-33(47)42-26-14-9-21(16-28(26)48-2)17-29(43)39-24-12-10-22(11-13-24)27(18-30(44)49-32(46)34(35,36)37)40-31(45)23-7-5-15-38-19-23/h3-16,19,27H,17-18H2,1-2H3,(H,39,43)(H,40,45)(H2,41,42,47)
InChIKeyUSXDIMQNJAZEGD-UHFFFAOYSA-N
XLogP5.72
TPSA164.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.64
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate
CID 71574661
2-(Dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195144
2-(Diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195147
4-[[4-[3-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46208506
4-[[4-[3-[2-(dimethylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525323
3-methoxy-4-[[4-[3-[2-(methylamino)-2-oxoethyl]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58525373
4-(3-(Pyridin-4-ylmethyl)ureido)-N-(2-(trifluoromethoxy)phenyl)benzamide
CID 135222864
methyl 2-[({2-[(2-methoxyphenyl)amino]pyridin-3-Yl}carbonyloxy)methyl]-4-oxo-3,4-Dihydroquinazoline-7-carboxylate
CID 135776005
N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 117074369
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117074531
2-[[2-(2-methoxy-4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117074545
2-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
CID 117077482

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate (CID 87880009) is (2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate is COc1cc(CC(=O)Nc2ccc(C(CC(=O)OC(=O)C(F)(F)F)NC(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate?
The InChIKey is USXDIMQNJAZEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O7/c1-20-6-3-4-8-25(20)41-33(47)42-26-14-9-21(16-28(26)48-2)17-29(43)39-24-12-10-22(11-13-24)27(18-30(44)49-32(46)34(35,36)37)40-31(45)23-7-5-15-38-19-23/h3-16,19,27H,17-18H2,1-2H3,(H,39,43)(H,40,45)(H2,41,42,47).
What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate?
(2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate has a molecular weight of 677.64 g/mol, XLogP of 5.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate is sourced from PubChem (CID 87880009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).