(5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide

C29H32F4N4O3S — CID 153388078

IUPAC(5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide
SMILESC[C@]1(C(=O)NCC2CCC2)CN=C(C23CC(N(Cc4ccc(C(F)(F)F)cc4)S(=O)(=O)c4ccc(F)cc4)(C2)C3)N1
InChIInChI=1S/C29H32F4N4O3S/c1-26(25(38)34-13-19-3-2-4-19)18-35-24(36-26)27-15-28(16-27,17-27)37(41(39,40)23-11-9-22(30)10-12-23)14-20-5-7-21(8-6-20)29(31,32)33/h5-12,19H,2-4,13-18H2,1H3,(H,34,38)(H,35,36)/t26-,27?,28?/m1/s1
InChIKeyYBDNPXYXHDUMOF-VOYUOQKBSA-N
MW592.66 g/mol
LogP4.63
Rot. Bonds9

About (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide

(5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide (PubChem CID 153388078) has the molecular formula C29H32F4N4O3S and a molecular weight of 592.66 g/mol. Its IUPAC name is (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide
PubChem CID153388078
Molecular FormulaC29H32F4N4O3S
Molecular Weight592.66 g/mol
Exact Mass592.21
IUPAC Name(5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide
SMILESC[C@]1(C(=O)NCC2CCC2)CN=C(C23CC(N(Cc4ccc(C(F)(F)F)cc4)S(=O)(=O)c4ccc(F)cc4)(C2)C3)N1
InChIInChI=1S/C29H32F4N4O3S/c1-26(25(38)34-13-19-3-2-4-19)18-35-24(36-26)27-15-28(16-27,17-27)37(41(39,40)23-11-9-22(30)10-12-23)14-20-5-7-21(8-6-20)29(31,32)33/h5-12,19H,2-4,13-18H2,1H3,(H,34,38)(H,35,36)/t26-,27?,28?/m1/s1
InChIKeyYBDNPXYXHDUMOF-VOYUOQKBSA-N
XLogP4.63
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.66
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide?
The IUPAC name of (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide (CID 153388078) is (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide.
What is the SMILES notation for (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide?
The canonical SMILES for (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide is C[C@]1(C(=O)NCC2CCC2)CN=C(C23CC(N(Cc4ccc(C(F)(F)F)cc4)S(=O)(=O)c4ccc(F)cc4)(C2)C3)N1.
What is the InChIKey of (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide?
The InChIKey is YBDNPXYXHDUMOF-VOYUOQKBSA-N. The full InChI is InChI=1S/C29H32F4N4O3S/c1-26(25(38)34-13-19-3-2-4-19)18-35-24(36-26)27-15-28(16-27,17-27)37(41(39,40)23-11-9-22(30)10-12-23)14-20-5-7-21(8-6-20)29(31,32)33/h5-12,19H,2-4,13-18H2,1H3,(H,34,38)(H,35,36)/t26-,27?,28?/m1/s1.
What are the key properties of (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide?
(5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide has a molecular weight of 592.66 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(cyclobutylmethyl)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-methyl-1,4-dihydroimidazole-5-carboxamide is sourced from PubChem (CID 153388078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).