(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide

C26H33Cl2F5N4O3S — CID 146294110

IUPAC(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)[C@@H]1N=C(C23CCC2C(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)CCC(F)F)C3)NC1(C)C
InChIInChI=1S/C26H33Cl2F5N4O3S/c1-24(2)21(22(38)36(3)10-9-26(31,32)33)34-23(35-24)25-8-6-16(25)19(13-25)37(41(39,40)11-7-20(29)30)14-15-4-5-17(27)18(28)12-15/h4-5,12,16,19-21H,6-11,13-14H2,1-3H3,(H,34,35)/t16?,19?,21-,25?/m0/s1
InChIKeyKQNXWWOFDHIYJF-QXGPKDIASA-N
MW647.54 g/mol
LogP5.51
Rot. Bonds11

About (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide

(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide (PubChem CID 146294110) has the molecular formula C26H33Cl2F5N4O3S and a molecular weight of 647.54 g/mol. Its IUPAC name is (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
PubChem CID146294110
Molecular FormulaC26H33Cl2F5N4O3S
Molecular Weight647.54 g/mol
Exact Mass646.16
IUPAC Name(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)[C@@H]1N=C(C23CCC2C(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)CCC(F)F)C3)NC1(C)C
InChIInChI=1S/C26H33Cl2F5N4O3S/c1-24(2)21(22(38)36(3)10-9-26(31,32)33)34-23(35-24)25-8-6-16(25)19(13-25)37(41(39,40)11-7-20(29)30)14-15-4-5-17(27)18(28)12-15/h4-5,12,16,19-21H,6-11,13-14H2,1-3H3,(H,34,35)/t16?,19?,21-,25?/m0/s1
InChIKeyKQNXWWOFDHIYJF-QXGPKDIASA-N
XLogP5.51
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The IUPAC name of (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide (CID 146294110) is (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide.
What is the SMILES notation for (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The canonical SMILES for (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide is CN(CCC(F)(F)F)C(=O)[C@@H]1N=C(C23CCC2C(N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)CCC(F)F)C3)NC1(C)C.
What is the InChIKey of (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The InChIKey is KQNXWWOFDHIYJF-QXGPKDIASA-N. The full InChI is InChI=1S/C26H33Cl2F5N4O3S/c1-24(2)21(22(38)36(3)10-9-26(31,32)33)34-23(35-24)25-8-6-16(25)19(13-25)37(41(39,40)11-7-20(29)30)14-15-4-5-17(27)18(28)12-15/h4-5,12,16,19-21H,6-11,13-14H2,1-3H3,(H,34,35)/t16?,19?,21-,25?/m0/s1.
What are the key properties of (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
(4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide has a molecular weight of 647.54 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[3-[(3,4-dichlorophenyl)methyl-(3,3-difluoropropylsulfonyl)amino]-1-bicyclo[2.2.0]hexanyl]-N,5,5-trimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 146294110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).