(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid

C56H58Cl2F6N4O7S2 — CID 161489487

About (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid

(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid (PubChem CID 161489487) has the molecular formula C56H58Cl2F6N4O7S2 and a molecular weight of 1148.13 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid.

Molecular Properties

• Compound Name: (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid
• PubChem CID: 161489487
• Molecular Formula: C56H58Cl2F6N4O7S2
• Molecular Weight: 1148.13 g/mol
• Exact Mass: 1146.30
• IUPAC Name: (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid
• SMILES: N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)c1ccc(-c2ccc(F)cc2)s1.O=C(O)C(F)(F)c1ccc(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C28H28ClF3N2O3S.C16H23ClN2O2.C12H7F3O2S/c29-21-15-18(5-10-23(21)37-20-8-9-20)26(35)22(16-34-13-1-2-14-34)33-27(36)28(31,32)25-12-11-24(38-25)17-3-6-19(30)7-4-17;17-13-9-11(3-6-15(13)21-12-4-5-12)16(20)14(18)10-19-7-1-2-8-19;13-8-3-1-7(2-4-8)9-5-6-10(18-9)12(14,15)11(16)17/h3-7,10-12,15,20,22,26,35H,1-2,8-9,13-14,16H2,(H,33,36);3,6,9,12,14,16,20H,1-2,4-5,7-8,10,18H2;1-6H,(H,16,17)/t22-,26-;14-,16-;/m11./s1
• InChIKey: WFKKXWSUEWPWMF-VAYXNAKGSA-N
• XLogP: 12.22
• TPSA: 157.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.13
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid?

The IUPAC name of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid (CID 161489487) is (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid.

What is the SMILES notation for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid?

The canonical SMILES for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid is N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1.O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)c1ccc(-c2ccc(F)cc2)s1.O=C(O)C(F)(F)c1ccc(-c2ccc(F)cc2)s1.

What is the InChIKey of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid?

The InChIKey is WFKKXWSUEWPWMF-VAYXNAKGSA-N. The full InChI is InChI=1S/C28H28ClF3N2O3S.C16H23ClN2O2.C12H7F3O2S/c29-21-15-18(5-10-23(21)37-20-8-9-20)26(35)22(16-34-13-1-2-14-34)33-27(36)28(31,32)25-12-11-24(38-25)17-3-6-19(30)7-4-17;17-13-9-11(3-6-15(13)21-12-4-5-12)16(20)14(18)10-19-7-1-2-8-19;13-8-3-1-7(2-4-8)9-5-6-10(18-9)12(14,15)11(16)17/h3-7,10-12,15,20,22,26,35H,1-2,8-9,13-14,16H2,(H,33,36);3,6,9,12,14,16,20H,1-2,4-5,7-8,10,18H2;1-6H,(H,16,17)/t22-,26-;14-,16-;/m11./s1.

What are the key properties of (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid?

(1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid has a molecular weight of 1148.13 g/mol, XLogP of 12.22, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-amino-1-(3-chloro-4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetic acid is sourced from PubChem (CID 161489487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).