methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

C32H37F3N4O5 — CID 90938099

IUPACmethyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCC(NC(N)=O)c1cccc(C(c2cc(C(F)(F)F)ccc2-c2cc(CC(=O)OC)ccc2OC)C(CC)NC(N)=O)c1
InChIInChI=1S/C32H37F3N4O5/c1-5-25(38-30(36)41)19-8-7-9-20(16-19)29(26(6-2)39-31(37)42)24-17-21(32(33,34)35)11-12-22(24)23-14-18(15-28(40)44-4)10-13-27(23)43-3/h7-14,16-17,25-26,29H,5-6,15H2,1-4H3,(H3,36,38,41)(H3,37,39,42)
InChIKeyKVYJVINVVKMCEU-UHFFFAOYSA-N
MW614.67 g/mol
LogP5.79
Rot. Bonds12

About methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 90938099) has the molecular formula C32H37F3N4O5 and a molecular weight of 614.67 g/mol. Its IUPAC name is methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
PubChem CID90938099
Molecular FormulaC32H37F3N4O5
Molecular Weight614.67 g/mol
Exact Mass614.27
IUPAC Namemethyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCC(NC(N)=O)c1cccc(C(c2cc(C(F)(F)F)ccc2-c2cc(CC(=O)OC)ccc2OC)C(CC)NC(N)=O)c1
InChIInChI=1S/C32H37F3N4O5/c1-5-25(38-30(36)41)19-8-7-9-20(16-19)29(26(6-2)39-31(37)42)24-17-21(32(33,34)35)11-12-22(24)23-14-18(15-28(40)44-4)10-13-27(23)43-3/h7-14,16-17,25-26,29H,5-6,15H2,1-4H3,(H3,36,38,41)(H3,37,39,42)
InChIKeyKVYJVINVVKMCEU-UHFFFAOYSA-N
XLogP5.79
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-methoxy-3-[2-[1-(methylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 162543583
2-[3-[2-[1-[(3-chlorophenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66603728
2-[3-[2-[1-[(4-hydroxyphenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66603935
ethyl 2-[3-[2-[2-iodo-1-(pyridin-4-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 68632606
methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985606
ethyl 2-[3-[2-[2-iodo-1-(pyridin-3-ylmethylcarbamoylamino)propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 68631434
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742
ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985732
methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
CID 145469246
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 2-[3-[2-[1-(ethylamino)ethyl]-4-methylphenyl]-4-methoxyphenyl]acetate
CID 58148996
methyl 2-[4-methoxy-3-[2-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66892278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (CID 90938099) is methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is CCC(NC(N)=O)c1cccc(C(c2cc(C(F)(F)F)ccc2-c2cc(CC(=O)OC)ccc2OC)C(CC)NC(N)=O)c1.
What is the InChIKey of methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The InChIKey is KVYJVINVVKMCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O5/c1-5-25(38-30(36)41)19-8-7-9-20(16-19)29(26(6-2)39-31(37)42)24-17-21(32(33,34)35)11-12-22(24)23-14-18(15-28(40)44-4)10-13-27(23)43-3/h7-14,16-17,25-26,29H,5-6,15H2,1-4H3,(H3,36,38,41)(H3,37,39,42).
What are the key properties of methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate has a molecular weight of 614.67 g/mol, XLogP of 5.79, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[2-(carbamoylamino)-1-[3-[1-(carbamoylamino)propyl]phenyl]butyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 90938099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).