methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate

C29H29FN4O3 — CID 10874762

IUPACmethyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H29FN4O3/c1-37-28(35)25-6-3-7-27(33-29(36)32-24-5-2-4-22(17-24)18-31)26(25)19-34-14-12-21(13-15-34)16-20-8-10-23(30)11-9-20/h2-11,17,21H,12-16,19H2,1H3,(H2,32,33,36)
InChIKeyTYMFMCIPPKNHMM-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.58
Rot. Bonds7

About methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate

methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 10874762) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
PubChem CID10874762
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC Namemethyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H29FN4O3/c1-37-28(35)25-6-3-7-27(33-29(36)32-24-5-2-4-22(17-24)18-31)26(25)19-34-14-12-21(13-15-34)16-20-8-10-23(30)11-9-20/h2-11,17,21H,12-16,19H2,1H3,(H2,32,33,36)
InChIKeyTYMFMCIPPKNHMM-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 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate (CID 10874762) is methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is TYMFMCIPPKNHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-37-28(35)25-6-3-7-27(33-29(36)32-24-5-2-4-22(17-24)18-31)26(25)19-34-14-12-21(13-15-34)16-20-8-10-23(30)11-9-20/h2-11,17,21H,12-16,19H2,1H3,(H2,32,33,36).
What are the key properties of methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
methyl 3-[(3-cyanophenyl)carbamoylamino]-2-[[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 3-[(3-cyanophenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 10874762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).