[(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid

C31H35ClN2O4 — CID 129242198

About [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid

[(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid (PubChem CID 129242198) has the molecular formula C31H35ClN2O4 and a molecular weight of 535.08 g/mol. Its IUPAC name is [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid.

Molecular Properties

• Compound Name: [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid
• PubChem CID: 129242198
• Molecular Formula: C31H35ClN2O4
• Molecular Weight: 535.08 g/mol
• Exact Mass: 534.23
• IUPAC Name: [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid
• SMILES: C[C@H](CCCCNC(=O)O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C31H35ClN2O4/c1-21(6-4-5-16-34-30(35)36)22-9-12-28(32)23(18-22)20-37-31(14-15-31)27-19-33-17-13-25(27)26-7-2-3-8-29(26)38-24-10-11-24/h2-3,7-9,12-13,17-19,21,24,34H,4-6,10-11,14-16,20H2,1H3,(H,35,36)/t21-/m1/s1
• InChIKey: GTBFNZAUOIRJKZ-OAQYLSRUSA-N
• XLogP: 7.69
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.08
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid?

The IUPAC name of [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid (CID 129242198) is [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid.

What is the SMILES notation for [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid?

The canonical SMILES for [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid is C[C@H](CCCCNC(=O)O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid?

The InChIKey is GTBFNZAUOIRJKZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H35ClN2O4/c1-21(6-4-5-16-34-30(35)36)22-9-12-28(32)23(18-22)20-37-31(14-15-31)27-19-33-17-13-25(27)26-7-2-3-8-29(26)38-24-10-11-24/h2-3,7-9,12-13,17-19,21,24,34H,4-6,10-11,14-16,20H2,1H3,(H,35,36)/t21-/m1/s1.

What are the key properties of [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid?

[(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid has a molecular weight of 535.08 g/mol, XLogP of 7.69, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]carbamic acid is sourced from PubChem (CID 129242198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).