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

C28H29F7N4O3S — CID 146294154

IUPAC(4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
SMILESCC1(C)NC(C23CC(N(Cc4ccc(C(F)(F)F)cc4)S(=O)(=O)c4ccc(F)cc4)(C2)C3)=N[C@@H]1C(=O)NCCC(F)(F)F
InChIInChI=1S/C28H29F7N4O3S/c1-24(2)21(22(40)36-12-11-27(30,31)32)37-23(38-24)25-14-26(15-25,16-25)39(43(41,42)20-9-7-19(29)8-10-20)13-17-3-5-18(6-4-17)28(33,34)35/h3-10,21H,11-16H2,1-2H3,(H,36,40)(H,37,38)/t21-,25?,26?/m1/s1
InChIKeyXUIBEVAXFBSCOJ-ZUOMXFFYSA-N
MW634.62 g/mol
LogP5.18
Rot. Bonds9

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

(4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide (PubChem CID 146294154) has the molecular formula C28H29F7N4O3S and a molecular weight of 634.62 g/mol. Its IUPAC name is (4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
PubChem CID146294154
Molecular FormulaC28H29F7N4O3S
Molecular Weight634.62 g/mol
Exact Mass634.18
IUPAC Name(4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide
SMILESCC1(C)NC(C23CC(N(Cc4ccc(C(F)(F)F)cc4)S(=O)(=O)c4ccc(F)cc4)(C2)C3)=N[C@@H]1C(=O)NCCC(F)(F)F
InChIInChI=1S/C28H29F7N4O3S/c1-24(2)21(22(40)36-12-11-27(30,31)32)37-23(38-24)25-14-26(15-25,16-25)39(43(41,42)20-9-7-19(29)8-10-20)13-17-3-5-18(6-4-17)28(33,34)35/h3-10,21H,11-16H2,1-2H3,(H,36,40)(H,37,38)/t21-,25?,26?/m1/s1
InChIKeyXUIBEVAXFBSCOJ-ZUOMXFFYSA-N
XLogP5.18
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-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 (4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The IUPAC name of (4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide (CID 146294154) is (4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide.
What is the SMILES notation for (4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The canonical SMILES for (4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide is CC1(C)NC(C23CC(N(Cc4ccc(C(F)(F)F)cc4)S(=O)(=O)c4ccc(F)cc4)(C2)C3)=N[C@@H]1C(=O)NCCC(F)(F)F.
What is the InChIKey of (4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
The InChIKey is XUIBEVAXFBSCOJ-ZUOMXFFYSA-N. The full InChI is InChI=1S/C28H29F7N4O3S/c1-24(2)21(22(40)36-12-11-27(30,31)32)37-23(38-24)25-14-26(15-25,16-25)39(43(41,42)20-9-7-19(29)8-10-20)13-17-3-5-18(6-4-17)28(33,34)35/h3-10,21H,11-16H2,1-2H3,(H,36,40)(H,37,38)/t21-,25?,26?/m1/s1.
What are the key properties of (4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide?
(4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide has a molecular weight of 634.62 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[3-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]-5,5-dimethyl-N-(3,3,3-trifluoropropyl)-1,4-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 146294154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).