1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea

C33H34FN3O3 — CID 59094641

About 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea

1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 59094641) has the molecular formula C33H34FN3O3 and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea
• PubChem CID: 59094641
• Molecular Formula: C33H34FN3O3
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.26
• IUPAC Name: 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea
• SMILES: COc1ccc([C@H](Cc2ccncc2)c2cccc(NC(=O)NCc3ccc(F)cc3)c2)cc1OC1CCCC1
• InChI: InChI=1S/C33H34FN3O3/c1-39-31-14-11-26(21-32(31)40-29-7-2-3-8-29)30(19-23-15-17-35-18-16-23)25-5-4-6-28(20-25)37-33(38)36-22-24-9-12-27(34)13-10-24/h4-6,9-18,20-21,29-30H,2-3,7-8,19,22H2,1H3,(H2,36,37,38)/t30-/m1/s1
• InChIKey: ONZZJXUIPZNHSM-SSEXGKCCSA-N
• XLogP: 7.25
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea?

The IUPAC name of 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea (CID 59094641) is 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea.

What is the SMILES notation for 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea?

The canonical SMILES for 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea is COc1ccc([C@H](Cc2ccncc2)c2cccc(NC(=O)NCc3ccc(F)cc3)c2)cc1OC1CCCC1.

What is the InChIKey of 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea?

The InChIKey is ONZZJXUIPZNHSM-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H34FN3O3/c1-39-31-14-11-26(21-32(31)40-29-7-2-3-8-29)30(19-23-15-17-35-18-16-23)25-5-4-6-28(20-25)37-33(38)36-22-24-9-12-27(34)13-10-24/h4-6,9-18,20-21,29-30H,2-3,7-8,19,22H2,1H3,(H2,36,37,38)/t30-/m1/s1.

What are the key properties of 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea?

1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 539.65 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 59094641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).