(5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide

C30H36F4N4O3S — CID 153388070

About (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide

(5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide (PubChem CID 153388070) has the molecular formula C30H36F4N4O3S and a molecular weight of 608.70 g/mol. Its IUPAC name is (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide.

Molecular Properties

• Compound Name: (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide
• PubChem CID: 153388070
• Molecular Formula: C30H36F4N4O3S
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.24
• IUPAC Name: (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide
• SMILES: CCC(C)CNC(=O)[C@@]1(C)CN=C([C@H]2CC3(N(Cc4ccc(C(F)(F)F)cc4)S(=O)(=O)c4ccc(F)cc4)CC2C3)N1
• InChI: InChI=1S/C30H36F4N4O3S/c1-4-19(2)16-35-27(39)28(3)18-36-26(37-28)25-15-29(13-21(25)14-29)38(42(40,41)24-11-9-23(31)10-12-24)17-20-5-7-22(8-6-20)30(32,33)34/h5-12,19,21,25H,4,13-18H2,1-3H3,(H,35,39)(H,36,37)/t19?,21?,25-,28+,29?/m0/s1
• InChIKey: KXUJXHDKNZAQRZ-SWJYSBNTSA-N
• XLogP: 5.13
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide?

The IUPAC name of (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide (CID 153388070) is (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide.

What is the SMILES notation for (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide?

The canonical SMILES for (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide is CCC(C)CNC(=O)[C@@]1(C)CN=C([C@H]2CC3(N(Cc4ccc(C(F)(F)F)cc4)S(=O)(=O)c4ccc(F)cc4)CC2C3)N1.

What is the InChIKey of (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide?

The InChIKey is KXUJXHDKNZAQRZ-SWJYSBNTSA-N. The full InChI is InChI=1S/C30H36F4N4O3S/c1-4-19(2)16-35-27(39)28(3)18-36-26(37-28)25-15-29(13-21(25)14-29)38(42(40,41)24-11-9-23(31)10-12-24)17-20-5-7-22(8-6-20)30(32,33)34/h5-12,19,21,25H,4,13-18H2,1-3H3,(H,35,39)(H,36,37)/t19?,21?,25-,28+,29?/m0/s1.

What are the key properties of (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide?

(5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide has a molecular weight of 608.70 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-[(2S)-4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-methyl-N-(2-methylbutyl)-1,4-dihydroimidazole-5-carboxamide is sourced from PubChem (CID 153388070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).