methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate

C32H36FN3O3 — CID 57397761

IUPACmethyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(=O)OC)cc2)cc1
InChIInChI=1S/C32H36FN3O3/c1-4-36(5-2)31(37)27-10-8-24(9-11-27)30(25-12-16-29(17-13-25)34-32(38)39-3)26-18-20-35(21-19-26)22-23-6-14-28(33)15-7-23/h6-17H,4-5,18-22H2,1-3H3,(H,34,38)
InChIKeyQAOGVKCUBLBWDE-UHFFFAOYSA-N
MW529.66 g/mol
LogP6.58
Rot. Bonds8

About methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate

methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate (PubChem CID 57397761) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate
PubChem CID57397761
Molecular FormulaC32H36FN3O3
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Namemethyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate
SMILESCCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(=O)OC)cc2)cc1
InChIInChI=1S/C32H36FN3O3/c1-4-36(5-2)31(37)27-10-8-24(9-11-27)30(25-12-16-29(17-13-25)34-32(38)39-3)26-18-20-35(21-19-26)22-23-6-14-28(33)15-7-23/h6-17H,4-5,18-22H2,1-3H3,(H,34,38)
InChIKeyQAOGVKCUBLBWDE-UHFFFAOYSA-N
XLogP6.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate (CID 57397761) is methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate is CCN(CC)C(=O)c1ccc(C(=C2CCN(Cc3ccc(F)cc3)CC2)c2ccc(NC(=O)OC)cc2)cc1.
What is the InChIKey of methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate?
The InChIKey is QAOGVKCUBLBWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O3/c1-4-36(5-2)31(37)27-10-8-24(9-11-27)30(25-12-16-29(17-13-25)34-32(38)39-3)26-18-20-35(21-19-26)22-23-6-14-28(33)15-7-23/h6-17H,4-5,18-22H2,1-3H3,(H,34,38).
What are the key properties of methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate?
methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate has a molecular weight of 529.66 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[4-(diethylcarbamoyl)phenyl]-[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]methyl]phenyl]carbamate is sourced from PubChem (CID 57397761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).