[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate

C23H26F3NO4S — CID 68800430

IUPAC[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(C(F)(F)F)cc3)sc2OC(=O)O)C(C)C)CC1
InChIInChI=1S/C23H26F3NO4S/c1-13(2)27(20(28)16-6-4-14(3)5-7-16)18-12-19(32-21(18)31-22(29)30)15-8-10-17(11-9-15)23(24,25)26/h8-14,16H,4-7H2,1-3H3,(H,29,30)
InChIKeyKBDABOLNBAJPMB-UHFFFAOYSA-N
MW469.53 g/mol
LogP7.06
Rot. Bonds5

About [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate

[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 68800430) has the molecular formula C23H26F3NO4S and a molecular weight of 469.53 g/mol. Its IUPAC name is [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
PubChem CID68800430
Molecular FormulaC23H26F3NO4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(C(F)(F)F)cc3)sc2OC(=O)O)C(C)C)CC1
InChIInChI=1S/C23H26F3NO4S/c1-13(2)27(20(28)16-6-4-14(3)5-7-16)18-12-19(32-21(18)31-22(29)30)15-8-10-17(11-9-15)23(24,25)26/h8-14,16H,4-7H2,1-3H3,(H,29,30)
InChIKeyKBDABOLNBAJPMB-UHFFFAOYSA-N
XLogP7.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate with MolForge

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Related Compounds

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
5-(4-fluorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 11429593
5-(4-chlorophenyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 58869749
5-(4-furo[2,3-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627896
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyrazolo[1,5-b]pyridazin-2-ylphenyl)thiophene-2-carboxylic acid
CID 23628083
5-[4-(furan-3-carbonylamino)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 25026277
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 22496298
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
potassium 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
CID 67405237
1-[3-[1-(4-methylcyclohexyl)ethenyl-propan-2-ylamino]-5-phenylthiophen-2-yl]ethenol
CID 89274940
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 69365267
4-fluoro-N-[5-[5-formyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl]-3-methyl-2-pyridinyl]benzamide
CID 88906021

Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate (CID 68800430) is [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate is CC1CCC(C(=O)N(c2cc(-c3ccc(C(F)(F)F)cc3)sc2OC(=O)O)C(C)C)CC1.
What is the InChIKey of [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is KBDABOLNBAJPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4S/c1-13(2)27(20(28)16-6-4-14(3)5-7-16)18-12-19(32-21(18)31-22(29)30)15-8-10-17(11-9-15)23(24,25)26/h8-14,16H,4-7H2,1-3H3,(H,29,30).
What are the key properties of [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate?
[3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 469.53 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68800430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).