[1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid

C33H38FN5O3 — CID 69326931

About [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid

[1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid (PubChem CID 69326931) has the molecular formula C33H38FN5O3 and a molecular weight of 571.70 g/mol. Its IUPAC name is [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid
• PubChem CID: 69326931
• Molecular Formula: C33H38FN5O3
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.30
• IUPAC Name: [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid
• SMILES: CN(CC(CCN1CC(N2CCC(CNC(=O)O)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2ccccc12
• InChI: InChI=1S/C33H38FN5O3/c1-37(32(40)31-17-24(18-35)16-26-4-2-3-5-30(26)31)20-27(25-6-8-28(34)9-7-25)12-13-38-21-29(22-38)39-14-10-23(11-15-39)19-36-33(41)42/h2-9,16-17,23,27,29,36H,10-15,19-22H2,1H3,(H,41,42)
• InChIKey: FDALDQHXWQJVQL-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 99.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid?

The IUPAC name of [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid (CID 69326931) is [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid.

What is the SMILES notation for [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid?

The canonical SMILES for [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid is CN(CC(CCN1CC(N2CCC(CNC(=O)O)CC2)C1)c1ccc(F)cc1)C(=O)c1cc(C#N)cc2ccccc12.

What is the InChIKey of [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid?

The InChIKey is FDALDQHXWQJVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O3/c1-37(32(40)31-17-24(18-35)16-26-4-2-3-5-30(26)31)20-27(25-6-8-28(34)9-7-25)12-13-38-21-29(22-38)39-14-10-23(11-15-39)19-36-33(41)42/h2-9,16-17,23,27,29,36H,10-15,19-22H2,1H3,(H,41,42).

What are the key properties of [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid?

[1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 571.70 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(4-fluorophenyl)butyl]azetidin-3-yl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 69326931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).