1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea

C25H26Cl2F4N4O4S — CID 162607984

About 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea

1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea (PubChem CID 162607984) has the molecular formula C25H26Cl2F4N4O4S and a molecular weight of 625.47 g/mol. Its IUPAC name is 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea
• PubChem CID: 162607984
• Molecular Formula: C25H26Cl2F4N4O4S
• Molecular Weight: 625.47 g/mol
• Exact Mass: 624.10
• IUPAC Name: 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea
• SMILES: O=C(NCC1CCCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)C1)N[C@@H]1C[C@H]1F
• InChI: InChI=1S/C25H26Cl2F4N4O4S/c26-17-4-6-18(7-5-17)40(38,39)35(22-10-16(25(29,30)31)3-8-19(22)27)14-23(36)34-9-1-2-15(13-34)12-32-24(37)33-21-11-20(21)28/h3-8,10,15,20-21H,1-2,9,11-14H2,(H2,32,33,37)/t15?,20-,21-/m1/s1
• InChIKey: IZHJSUVWZYPYHO-UVDRSEBZSA-N
• XLogP: 4.86
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.47
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea?

The IUPAC name of 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea (CID 162607984) is 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea.

What is the SMILES notation for 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea?

The canonical SMILES for 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea is O=C(NCC1CCCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)C1)N[C@@H]1C[C@H]1F.

What is the InChIKey of 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea?

The InChIKey is IZHJSUVWZYPYHO-UVDRSEBZSA-N. The full InChI is InChI=1S/C25H26Cl2F4N4O4S/c26-17-4-6-18(7-5-17)40(38,39)35(22-10-16(25(29,30)31)3-8-19(22)27)14-23(36)34-9-1-2-15(13-34)12-32-24(37)33-21-11-20(21)28/h3-8,10,15,20-21H,1-2,9,11-14H2,(H2,32,33,37)/t15?,20-,21-/m1/s1.

What are the key properties of 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea?

1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea has a molecular weight of 625.47 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea is sourced from PubChem (CID 162607984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).