1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea

C27H30Cl3F3N4O4S — CID 142344710

About 1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea

1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea (PubChem CID 142344710) has the molecular formula C27H30Cl3F3N4O4S and a molecular weight of 669.98 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea
• PubChem CID: 142344710
• Molecular Formula: C27H30Cl3F3N4O4S
• Molecular Weight: 669.98 g/mol
• Exact Mass: 668.10
• IUPAC Name: 1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea
• SMILES: CC[C@H](C(=O)N1CCC[C@@H](CNC(=O)NC2CC2)C1)N(c1cc(C(F)(F)F)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H30Cl3F3N4O4S/c1-2-23(25(38)36-11-3-4-16(15-36)14-34-26(39)35-18-7-8-18)37(42(40,41)19-9-5-17(28)6-10-19)24-12-20(27(31,32)33)21(29)13-22(24)30/h5-6,9-10,12-13,16,18,23H,2-4,7-8,11,14-15H2,1H3,(H2,34,35,39)/t16-,23+/m0/s1
• InChIKey: VZRSUTLYIDSBLA-QMHKHESXSA-N
• XLogP: 6.34
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.98
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea (CID 142344710) is 1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea.

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

The canonical SMILES for 1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea is CC[C@H](C(=O)N1CCC[C@@H](CNC(=O)NC2CC2)C1)N(c1cc(C(F)(F)F)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea?

The InChIKey is VZRSUTLYIDSBLA-QMHKHESXSA-N. The full InChI is InChI=1S/C27H30Cl3F3N4O4S/c1-2-23(25(38)36-11-3-4-16(15-36)14-34-26(39)35-18-7-8-18)37(42(40,41)19-9-5-17(28)6-10-19)24-12-20(27(31,32)33)21(29)13-22(24)30/h5-6,9-10,12-13,16,18,23H,2-4,7-8,11,14-15H2,1H3,(H2,34,35,39)/t16-,23+/m0/s1.

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

1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea has a molecular weight of 669.98 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea is sourced from PubChem (CID 142344710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).