1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C30H33ClFN3O4 — CID 118058257

About 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058257) has the molecular formula C30H33ClFN3O4 and a molecular weight of 554.06 g/mol. Its IUPAC name is 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 118058257
• Molecular Formula: C30H33ClFN3O4
• Molecular Weight: 554.06 g/mol
• Exact Mass: 553.21
• IUPAC Name: 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3cc(F)ccc3c2Cl)C1
• InChI: InChI=1S/C30H33ClFN3O4/c31-28-23-6-5-22(32)15-19(23)3-7-25(28)35-12-9-21(17-35)30(37)33-24(18-34-10-1-2-11-34)29(36)20-4-8-26-27(16-20)39-14-13-38-26/h3-8,15-16,21,24,29,36H,1-2,9-14,17-18H2,(H,33,37)/t21?,24-,29-/m1/s1
• InChIKey: RMLXLUSHXSCCRR-FBZOXCLJSA-N
• XLogP: 4.54
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.06
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058257) is 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3cc(F)ccc3c2Cl)C1.

What is the InChIKey of 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is RMLXLUSHXSCCRR-FBZOXCLJSA-N. The full InChI is InChI=1S/C30H33ClFN3O4/c31-28-23-6-5-22(32)15-19(23)3-7-25(28)35-12-9-21(17-35)30(37)33-24(18-34-10-1-2-11-34)29(36)20-4-8-26-27(16-20)39-14-13-38-26/h3-8,15-16,21,24,29,36H,1-2,9-14,17-18H2,(H,33,37)/t21?,24-,29-/m1/s1.

What are the key properties of 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 554.06 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-chloro-6-fluoronaphthalen-2-yl)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).