(4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide

C27H30F3N5O3S — CID 166725219

About (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide

(4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide (PubChem CID 166725219) has the molecular formula C27H30F3N5O3S and a molecular weight of 561.63 g/mol. Its IUPAC name is (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
• PubChem CID: 166725219
• Molecular Formula: C27H30F3N5O3S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.20
• IUPAC Name: (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
• SMILES: C=C(CCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1)C1=N[C@@H](C(=O)NCCC(F)(F)F)C(C)(C)N1
• InChI: InChI=1S/C27H30F3N5O3S/c1-19(24-33-23(26(2,3)34-24)25(36)32-15-14-27(28,29)30)13-16-35(18-21-11-9-20(17-31)10-12-21)39(37,38)22-7-5-4-6-8-22/h4-12,23H,1,13-16,18H2,2-3H3,(H,32,36)(H,33,34)/t23-/m0/s1
• InChIKey: JLOMAPCHISEIPA-QHCPKHFHSA-N
• XLogP: 3.91
• TPSA: 114.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?

The IUPAC name of (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide (CID 166725219) is (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide.

What is the SMILES notation for (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?

The canonical SMILES for (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide is C=C(CCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1)C1=N[C@@H](C(=O)NCCC(F)(F)F)C(C)(C)N1.

What is the InChIKey of (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?

The InChIKey is JLOMAPCHISEIPA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30F3N5O3S/c1-19(24-33-23(26(2,3)34-24)25(36)32-15-14-27(28,29)30)13-16-35(18-21-11-9-20(17-31)10-12-21)39(37,38)22-7-5-4-6-8-22/h4-12,23H,1,13-16,18H2,2-3H3,(H,32,36)(H,33,34)/t23-/m0/s1.

What are the key properties of (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?

(4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[4-[benzenesulfonyl-[(4-cyanophenyl)methyl]amino]but-1-en-2-yl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 166725219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).