ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate

C27H28F6N2O4 — CID 10144231

IUPACethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate
SMILESCCOC(=O)N1c2ccc3c(c2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C)CCC3
InChIInChI=1S/C27H28F6N2O4/c1-4-39-25(37)35-15(2)10-22(23-20-7-5-6-17(20)8-9-21(23)35)34(24(36)38-3)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h8-9,11-13,15,22H,4-7,10,14H2,1-3H3
InChIKeyDAXYKHOZZUROQZ-UHFFFAOYSA-N
MW558.52 g/mol
LogP7.28
Rot. Bonds4

About ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate

ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate (PubChem CID 10144231) has the molecular formula C27H28F6N2O4 and a molecular weight of 558.52 g/mol. Its IUPAC name is ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate
PubChem CID10144231
Molecular FormulaC27H28F6N2O4
Molecular Weight558.52 g/mol
Exact Mass558.20
IUPAC Nameethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate
SMILESCCOC(=O)N1c2ccc3c(c2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C)CCC3
InChIInChI=1S/C27H28F6N2O4/c1-4-39-25(37)35-15(2)10-22(23-20-7-5-6-17(20)8-9-21(23)35)34(24(36)38-3)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h8-9,11-13,15,22H,4-7,10,14H2,1-3H3
InChIKeyDAXYKHOZZUROQZ-UHFFFAOYSA-N
XLogP7.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate?
The IUPAC name of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate (CID 10144231) is ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate?
The canonical SMILES for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate is CCOC(=O)N1c2ccc3c(c2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1C)CCC3.
What is the InChIKey of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate?
The InChIKey is DAXYKHOZZUROQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6N2O4/c1-4-39-25(37)35-15(2)10-22(23-20-7-5-6-17(20)8-9-21(23)35)34(24(36)38-3)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h8-9,11-13,15,22H,4-7,10,14H2,1-3H3.
What are the key properties of ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate?
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate has a molecular weight of 558.52 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-3-methyl-1,2,3,7,8,9-hexahydrocyclopenta[f]quinoline-4-carboxylate is sourced from PubChem (CID 10144231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).