benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate

C27H30FN3O4 — CID 58549935

IUPACbenzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate
SMILESCC(C)OCCN(CCNC(=O)c1ccc(-c2cccc(F)c2)nc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H30FN3O4/c1-20(2)34-16-15-31(27(33)35-19-21-7-4-3-5-8-21)14-13-29-26(32)23-11-12-25(30-18-23)22-9-6-10-24(28)17-22/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,29,32)
InChIKeyCAGAVCSOVDPVCG-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.68
Rot. Bonds11

About benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate

benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate (PubChem CID 58549935) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate
PubChem CID58549935
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Namebenzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate
SMILESCC(C)OCCN(CCNC(=O)c1ccc(-c2cccc(F)c2)nc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H30FN3O4/c1-20(2)34-16-15-31(27(33)35-19-21-7-4-3-5-8-21)14-13-29-26(32)23-11-12-25(30-18-23)22-9-6-10-24(28)17-22/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,29,32)
InChIKeyCAGAVCSOVDPVCG-UHFFFAOYSA-N
XLogP4.68
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate?
The IUPAC name of benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate (CID 58549935) is benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate.
What is the SMILES notation for benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate?
The canonical SMILES for benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate is CC(C)OCCN(CCNC(=O)c1ccc(-c2cccc(F)c2)nc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate?
The InChIKey is CAGAVCSOVDPVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-20(2)34-16-15-31(27(33)35-19-21-7-4-3-5-8-21)14-13-29-26(32)23-11-12-25(30-18-23)22-9-6-10-24(28)17-22/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,29,32).
What are the key properties of benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate?
benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate has a molecular weight of 479.55 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]ethyl]-N-(2-propan-2-yloxyethyl)carbamate is sourced from PubChem (CID 58549935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).