N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide

C24H25F3N4O3S — CID 25349770

IUPACN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O3S/c1-14-5-3-8-19(15(14)2)28-22(32)13-35-23-29-20-12-18(31(33)34)9-10-21(20)30(23)17-7-4-6-16(11-17)24(25,26)27/h4,6-7,9-12,14-15,19H,3,5,8,13H2,1-2H3,(H,28,32)/t14-,15-,19-/m1/s1
InChIKeyFZXVXSHYLHIXTC-SPYBWZPUSA-N
MW506.55 g/mol
LogP5.99
Rot. Bonds6

About N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide

N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 25349770) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide
PubChem CID25349770
Molecular FormulaC24H25F3N4O3S
Molecular Weight506.55 g/mol
Exact Mass506.16
IUPAC NameN-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F3N4O3S/c1-14-5-3-8-19(15(14)2)28-22(32)13-35-23-29-20-12-18(31(33)34)9-10-21(20)30(23)17-7-4-6-16(11-17)24(25,26)27/h4,6-7,9-12,14-15,19H,3,5,8,13H2,1-2H3,(H,28,32)/t14-,15-,19-/m1/s1
InChIKeyFZXVXSHYLHIXTC-SPYBWZPUSA-N
XLogP5.99
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide (CID 25349770) is N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is FZXVXSHYLHIXTC-SPYBWZPUSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-14-5-3-8-19(15(14)2)28-22(32)13-35-23-29-20-12-18(31(33)34)9-10-21(20)30(23)17-7-4-6-16(11-17)24(25,26)27/h4,6-7,9-12,14-15,19H,3,5,8,13H2,1-2H3,(H,28,32)/t14-,15-,19-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide?
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 506.55 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[5-nitro-1-[3-(trifluoromethyl)phenyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 25349770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).