methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate

C29H29FN4O3 — CID 10929194

IUPACmethyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(C#N)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H29FN4O3/c1-37-28(35)23-7-10-27(33-29(36)32-26-4-2-3-22(16-26)18-31)24(17-23)19-34-13-11-21(12-14-34)15-20-5-8-25(30)9-6-20/h2-10,16-17,21H,11-15,19H2,1H3,(H2,32,33,36)
InChIKeyARWPPVOVOQJACY-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.58
Rot. Bonds7

About methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate

methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 10929194) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
PubChem CID10929194
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Namemethyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(C#N)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H29FN4O3/c1-37-28(35)23-7-10-27(33-29(36)32-26-4-2-3-22(16-26)18-31)24(17-23)19-34-13-11-21(12-14-34)15-20-5-8-25(30)9-6-20/h2-10,16-17,21H,11-15,19H2,1H3,(H2,32,33,36)
InChIKeyARWPPVOVOQJACY-UHFFFAOYSA-N
XLogP5.58
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate (CID 10929194) is methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(NC(=O)Nc2cccc(C#N)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is ARWPPVOVOQJACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-37-28(35)23-7-10-27(33-29(36)32-26-4-2-3-22(16-26)18-31)24(17-23)19-34-13-11-21(12-14-34)15-20-5-8-25(30)9-6-20/h2-10,16-17,21H,11-15,19H2,1H3,(H2,32,33,36).
What are the key properties of methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 500.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-cyanophenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 10929194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).