[5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid

C25H30Cl2F3N5O5 — CID 69173148

About [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid

[5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 69173148) has the molecular formula C25H30Cl2F3N5O5 and a molecular weight of 608.45 g/mol. Its IUPAC name is [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 69173148
• Molecular Formula: C25H30Cl2F3N5O5
• Molecular Weight: 608.45 g/mol
• Exact Mass: 607.16
• IUPAC Name: [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)Nc1cc(Cl)c(O)cc1N1C[C@H](NC2CCN(Cc3ccc(Cl)cc3)CC2)[C@@H](O)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29Cl2N5O3.C2HF3O2/c24-15-3-1-14(2-4-15)11-29-7-5-16(6-8-29)27-19-12-30(13-22(19)32)20-10-21(31)17(25)9-18(20)28-23(26)33;3-2(4,5)1(6)7/h1-4,9-10,16,19,22,27,31-32H,5-8,11-13H2,(H3,26,28,33);(H,6,7)/t19-,22-;/m0./s1
• InChIKey: SNANWRHJGDPYNR-CQERKEQDSA-N
• XLogP: 3.63
• TPSA: 151.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.45
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid (CID 69173148) is [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid is NC(=O)Nc1cc(Cl)c(O)cc1N1C[C@H](NC2CCN(Cc3ccc(Cl)cc3)CC2)[C@@H](O)C1.O=C(O)C(F)(F)F.

What is the InChIKey of [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is SNANWRHJGDPYNR-CQERKEQDSA-N. The full InChI is InChI=1S/C23H29Cl2N5O3.C2HF3O2/c24-15-3-1-14(2-4-15)11-29-7-5-16(6-8-29)27-19-12-30(13-22(19)32)20-10-21(31)17(25)9-18(20)28-23(26)33;3-2(4,5)1(6)7/h1-4,9-10,16,19,22,27,31-32H,5-8,11-13H2,(H3,26,28,33);(H,6,7)/t19-,22-;/m0./s1.

What are the key properties of [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid?

[5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 608.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69173148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).