[3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C26H24F3NO4S — CID 68796416

IUPAC[3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C26H24F3NO4S/c27-26(28,29)20-13-11-17(12-14-20)16-30(23(31)19-9-5-2-6-10-19)21-15-22(18-7-3-1-4-8-18)35-24(21)34-25(32)33/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16H2,(H,32,33)
InChIKeyNYCIEHZJIWZFPM-UHFFFAOYSA-N
MW503.54 g/mol
LogP7.60
Rot. Bonds6

About [3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68796416) has the molecular formula C26H24F3NO4S and a molecular weight of 503.54 g/mol. Its IUPAC name is [3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68796416
Molecular FormulaC26H24F3NO4S
Molecular Weight503.54 g/mol
Exact Mass503.14
IUPAC Name[3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C26H24F3NO4S/c27-26(28,29)20-13-11-17(12-14-20)16-30(23(31)19-9-5-2-6-10-19)21-15-22(18-7-3-1-4-8-18)35-24(21)34-25(32)33/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16H2,(H,32,33)
InChIKeyNYCIEHZJIWZFPM-UHFFFAOYSA-N
XLogP7.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68796416) is [3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1N(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCCCC1.
What is the InChIKey of [3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is NYCIEHZJIWZFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4S/c27-26(28,29)20-13-11-17(12-14-20)16-30(23(31)19-9-5-2-6-10-19)21-15-22(18-7-3-1-4-8-18)35-24(21)34-25(32)33/h1,3-4,7-8,11-15,19H,2,5-6,9-10,16H2,(H,32,33).
What are the key properties of [3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 503.54 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclohexanecarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).