(2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane

C₆₇H₈₆Cl₂F₄N₆O₇ — CID 159066949

About (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane

(2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane (PubChem CID 159066949) has the molecular formula C₆₇H₈₆Cl₂F₄N₆O₇ and a molecular weight of 1234.36 g/mol. Its IUPAC name is (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane
• PubChem CID: 159066949
• Molecular Formula: C₆₇H₈₆Cl₂F₄N₆O₇
• Molecular Weight: 1234.36 g/mol
• Exact Mass: 1232.59
• IUPAC Name: (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane
• SMILES: C.CN1CCC(Oc2ccc(C(O)[C@H](N)CN3CCCC3)cc2Cl)CC1.CN1CCC(Oc2ccc([C@@H](O)[C@@H](CN3CCCC3)NC(=O)C(F)(F)CCc3ccc4ccccc4c3)cc2Cl)CC1.O=C(O)C(F)(F)CCc1ccc2ccccc2c1
• InChI: InChI=1S/C33H40ClF2N3O3.C19H30ClN3O2.C14H12F2O2.CH4/c1-38-18-13-27(14-19-38)42-30-11-10-26(21-28(30)34)31(40)29(22-39-16-4-5-17-39)37-32(41)33(35,36)15-12-23-8-9-24-6-2-3-7-25(24)20-23;1-22-10-6-15(7-11-22)25-18-5-4-14(12-16(18)20)19(24)17(21)13-23-8-2-3-9-23;15-14(16,13(17)18)8-7-10-5-6-11-3-1-2-4-12(11)9-10;/h2-3,6-11,20-21,27,29,31,40H,4-5,12-19,22H2,1H3,(H,37,41);4-5,12,15,17,19,24H,2-3,6-11,13,21H2,1H3;1-6,9H,7-8H2,(H,17,18);1H4/t29-,31-;17-,19?;;/m11../s1
• InChIKey: JZECVWJWPFNHSH-MICMMFMLSA-N
• XLogP: 12.25
• TPSA: 164.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.36
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane?

The IUPAC name of (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane (CID 159066949) is (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane.

What is the SMILES notation for (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane?

The canonical SMILES for (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane is C.CN1CCC(Oc2ccc(C(O)[C@H](N)CN3CCCC3)cc2Cl)CC1.CN1CCC(Oc2ccc([C@@H](O)[C@@H](CN3CCCC3)NC(=O)C(F)(F)CCc3ccc4ccccc4c3)cc2Cl)CC1.O=C(O)C(F)(F)CCc1ccc2ccccc2c1.

What is the InChIKey of (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane?

The InChIKey is JZECVWJWPFNHSH-MICMMFMLSA-N. The full InChI is InChI=1S/C33H40ClF2N3O3.C19H30ClN3O2.C14H12F2O2.CH4/c1-38-18-13-27(14-19-38)42-30-11-10-26(21-28(30)34)31(40)29(22-39-16-4-5-17-39)37-32(41)33(35,36)15-12-23-8-9-24-6-2-3-7-25(24)20-23;1-22-10-6-15(7-11-22)25-18-5-4-14(12-16(18)20)19(24)17(21)13-23-8-2-3-9-23;15-14(16,13(17)18)8-7-10-5-6-11-3-1-2-4-12(11)9-10;/h2-3,6-11,20-21,27,29,31,40H,4-5,12-19,22H2,1H3,(H,37,41);4-5,12,15,17,19,24H,2-3,6-11,13,21H2,1H3;1-6,9H,7-8H2,(H,17,18);1H4/t29-,31-;17-,19?;;/m11../s1.

What are the key properties of (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane?

(2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane has a molecular weight of 1234.36 g/mol, XLogP of 12.25, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-4-naphthalen-2-ylbutanamide;2,2-difluoro-4-naphthalen-2-ylbutanoic acid;methane is sourced from PubChem (CID 159066949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159066949 — identifiers, structure, computed properties (public domain)

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