ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate

C27H28F6N2O3 — CID 54225844

IUPACethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc3c(cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)C[C@H]1C)CCC3
InChIInChI=1S/C27H28F6N2O3/c1-4-38-25(37)35-15(2)8-23(22-11-18-6-5-7-19(18)12-24(22)35)34(16(3)36)14-17-9-20(26(28,29)30)13-21(10-17)27(31,32)33/h9-13,15,23H,4-8,14H2,1-3H3/t15-,23+/m1/s1
InChIKeyQFUMXKHLZSFTNC-CMJOXMDJSA-N
MW542.52 g/mol
LogP7.06
Rot. Bonds4

About ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate

ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate (PubChem CID 54225844) has the molecular formula C27H28F6N2O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
PubChem CID54225844
Molecular FormulaC27H28F6N2O3
Molecular Weight542.52 g/mol
Exact Mass542.20
IUPAC Nameethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate
SMILESCCOC(=O)N1c2cc3c(cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)C[C@H]1C)CCC3
InChIInChI=1S/C27H28F6N2O3/c1-4-38-25(37)35-15(2)8-23(22-11-18-6-5-7-19(18)12-24(22)35)34(16(3)36)14-17-9-20(26(28,29)30)13-21(10-17)27(31,32)33/h9-13,15,23H,4-8,14H2,1-3H3/t15-,23+/m1/s1
InChIKeyQFUMXKHLZSFTNC-CMJOXMDJSA-N
XLogP7.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate (CID 54225844) is ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate is CCOC(=O)N1c2cc3c(cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)C[C@H]1C)CCC3.
What is the InChIKey of ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate?
The InChIKey is QFUMXKHLZSFTNC-CMJOXMDJSA-N. The full InChI is InChI=1S/C27H28F6N2O3/c1-4-38-25(37)35-15(2)8-23(22-11-18-6-5-7-19(18)12-24(22)35)34(16(3)36)14-17-9-20(26(28,29)30)13-21(10-17)27(31,32)33/h9-13,15,23H,4-8,14H2,1-3H3/t15-,23+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate?
ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate has a molecular weight of 542.52 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-methyl-2,3,4,6,7,8-hexahydrocyclopenta[g]quinoline-1-carboxylate is sourced from PubChem (CID 54225844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).