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

C27H20F3NO4S — CID 68797142

IUPAC[3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCc1ccc(C(=O)N(Cc2cccc(C(F)(F)F)c2)c2cc(-c3ccccc3)sc2OC(=O)O)cc1
InChIInChI=1S/C27H20F3NO4S/c1-17-10-12-20(13-11-17)24(32)31(16-18-6-5-9-21(14-18)27(28,29)30)22-15-23(19-7-3-2-4-8-19)36-25(22)35-26(33)34/h2-15H,16H2,1H3,(H,33,34)
InChIKeyDJDBMCRRUNFUDT-UHFFFAOYSA-N
MW511.52 g/mol
LogP7.65
Rot. Bonds6

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

[3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68797142) has the molecular formula C27H20F3NO4S and a molecular weight of 511.52 g/mol. Its IUPAC name is [3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68797142
Molecular FormulaC27H20F3NO4S
Molecular Weight511.52 g/mol
Exact Mass511.11
IUPAC Name[3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCc1ccc(C(=O)N(Cc2cccc(C(F)(F)F)c2)c2cc(-c3ccccc3)sc2OC(=O)O)cc1
InChIInChI=1S/C27H20F3NO4S/c1-17-10-12-20(13-11-17)24(32)31(16-18-6-5-9-21(14-18)27(28,29)30)22-15-23(19-7-3-2-4-8-19)36-25(22)35-26(33)34/h2-15H,16H2,1H3,(H,33,34)
InChIKeyDJDBMCRRUNFUDT-UHFFFAOYSA-N
XLogP7.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68797142) is [3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is Cc1ccc(C(=O)N(Cc2cccc(C(F)(F)F)c2)c2cc(-c3ccccc3)sc2OC(=O)O)cc1.
What is the InChIKey of [3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is DJDBMCRRUNFUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO4S/c1-17-10-12-20(13-11-17)24(32)31(16-18-6-5-9-21(14-18)27(28,29)30)22-15-23(19-7-3-2-4-8-19)36-25(22)35-26(33)34/h2-15H,16H2,1H3,(H,33,34).
What are the key properties of [3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 511.52 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68797142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).