ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C25H26F6N2O4 — CID 11466745

IUPACethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCCOC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C25H26F6N2O4/c1-4-37-23(35)32-9-5-6-21(20-13-19(36-3)7-8-22(20)32)33(15(2)34)14-16-10-17(24(26,27)28)12-18(11-16)25(29,30)31/h7-8,10-13,21H,4-6,9,14H2,1-3H3
InChIKeyQZHRDXDOMBMPSR-UHFFFAOYSA-N
MW532.48 g/mol
LogP6.58
Rot. Bonds5

About ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 11466745) has the molecular formula C25H26F6N2O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID11466745
Molecular FormulaC25H26F6N2O4
Molecular Weight532.48 g/mol
Exact Mass532.18
IUPAC Nameethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCCOC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(OC)ccc21
InChIInChI=1S/C25H26F6N2O4/c1-4-37-23(35)32-9-5-6-21(20-13-19(36-3)7-8-22(20)32)33(15(2)34)14-16-10-17(24(26,27)28)12-18(11-16)25(29,30)31/h7-8,10-13,21H,4-6,9,14H2,1-3H3
InChIKeyQZHRDXDOMBMPSR-UHFFFAOYSA-N
XLogP6.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 11466745) is ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is CCOC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(OC)ccc21.
What is the InChIKey of ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is QZHRDXDOMBMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O4/c1-4-37-23(35)32-9-5-6-21(20-13-19(36-3)7-8-22(20)32)33(15(2)34)14-16-10-17(24(26,27)28)12-18(11-16)25(29,30)31/h7-8,10-13,21H,4-6,9,14H2,1-3H3.
What are the key properties of ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 532.48 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-methoxy-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 11466745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).