4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid

C47H52Cl4F7N3O11 — CID 158722904

About 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid

4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 158722904) has the molecular formula C47H52Cl4F7N3O11 and a molecular weight of 1109.74 g/mol. Its IUPAC name is 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158722904
• Molecular Formula: C47H52Cl4F7N3O11
• Molecular Weight: 1109.74 g/mol
• Exact Mass: 1107.22
• IUPAC Name: 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: N[C@H]1CC[C@H](CCC(O)COc2ccc(Cl)c(F)c2)C1.O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](NCC(O)COc2ccc(Cl)c(F)c2)C1.O=C(O)C(F)(F)F.O=C(O)COc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C22H24Cl2F2N2O4.C15H21ClFNO2.C8H6ClFO3.C2HF3O2/c23-18-5-3-16(8-20(18)25)31-11-15(29)10-27-13-1-2-14(7-13)28-22(30)12-32-17-4-6-19(24)21(26)9-17;16-14-6-5-13(8-15(14)17)20-9-12(19)4-2-10-1-3-11(18)7-10;9-6-2-1-5(3-7(6)10)13-4-8(11)12;3-2(4,5)1(6)7/h3-6,8-9,13-15,27,29H,1-2,7,10-12H2,(H,28,30);5-6,8,10-12,19H,1-4,7,9,18H2;1-3H,4H2,(H,11,12);(H,6,7)/t13-,14-,15?;10-,11+,12?;;/m01../s1
• InChIKey: KSUXCVOCOFMOKE-JACPWMQPSA-N
• XLogP: 9.42
• TPSA: 219.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.74
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid (CID 158722904) is 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid is N[C@H]1CC[C@H](CCC(O)COc2ccc(Cl)c(F)c2)C1.O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC[C@H](NCC(O)COc2ccc(Cl)c(F)c2)C1.O=C(O)C(F)(F)F.O=C(O)COc1ccc(Cl)c(F)c1.

What is the InChIKey of 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is KSUXCVOCOFMOKE-JACPWMQPSA-N. The full InChI is InChI=1S/C22H24Cl2F2N2O4.C15H21ClFNO2.C8H6ClFO3.C2HF3O2/c23-18-5-3-16(8-20(18)25)31-11-15(29)10-27-13-1-2-14(7-13)28-22(30)12-32-17-4-6-19(24)21(26)9-17;16-14-6-5-13(8-15(14)17)20-9-12(19)4-2-10-1-3-11(18)7-10;9-6-2-1-5(3-7(6)10)13-4-8(11)12;3-2(4,5)1(6)7/h3-6,8-9,13-15,27,29H,1-2,7,10-12H2,(H,28,30);5-6,8,10-12,19H,1-4,7,9,18H2;1-3H,4H2,(H,11,12);(H,6,7)/t13-,14-,15?;10-,11+,12?;;/m01../s1.

What are the key properties of 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid?

4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 1109.74 g/mol, XLogP of 9.42, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158722904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).