1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea

C27H31Cl2F3N4O4S — CID 142344611

About 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea

1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea (PubChem CID 142344611) has the molecular formula C27H31Cl2F3N4O4S and a molecular weight of 635.54 g/mol. Its IUPAC name is 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea
• PubChem CID: 142344611
• Molecular Formula: C27H31Cl2F3N4O4S
• Molecular Weight: 635.54 g/mol
• Exact Mass: 634.14
• IUPAC Name: 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea
• SMILES: CCC(C(=O)N1CCC[C@@H](CNC(=O)NC2CC2)C1)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H31Cl2F3N4O4S/c1-2-23(25(37)35-13-3-4-17(16-35)15-33-26(38)34-20-8-9-20)36(41(39,40)21-10-6-19(28)7-11-21)24-14-18(27(30,31)32)5-12-22(24)29/h5-7,10-12,14,17,20,23H,2-4,8-9,13,15-16H2,1H3,(H2,33,34,38)/t17-,23?/m0/s1
• InChIKey: HGGZLGYVXMSYMW-NVHKAFQKSA-N
• XLogP: 5.69
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.54
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea?

The IUPAC name of 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea (CID 142344611) is 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea.

What is the SMILES notation for 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea?

The canonical SMILES for 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea is CCC(C(=O)N1CCC[C@@H](CNC(=O)NC2CC2)C1)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea?

The InChIKey is HGGZLGYVXMSYMW-NVHKAFQKSA-N. The full InChI is InChI=1S/C27H31Cl2F3N4O4S/c1-2-23(25(37)35-13-3-4-17(16-35)15-33-26(38)34-20-8-9-20)36(41(39,40)21-10-6-19(28)7-11-21)24-14-18(27(30,31)32)5-12-22(24)29/h5-7,10-12,14,17,20,23H,2-4,8-9,13,15-16H2,1H3,(H2,33,34,38)/t17-,23?/m0/s1.

What are the key properties of 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea?

1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea has a molecular weight of 635.54 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea is sourced from PubChem (CID 142344611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).