propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C24H26F6N2O2 — CID 86616077

IUPACpropan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCc1cccc2c1C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCN2C(=O)OC(C)C
InChIInChI=1S/C24H26F6N2O2/c1-14(2)34-22(33)32-9-5-7-19(21-15(3)6-4-8-20(21)32)31-13-16-10-17(23(25,26)27)12-18(11-16)24(28,29)30/h4,6,8,10-12,14,19,31H,5,7,9,13H2,1-3H3
InChIKeyHJZVGWMOKZYQBR-UHFFFAOYSA-N
MW488.47 g/mol
LogP7.01
Rot. Bonds4

About propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 86616077) has the molecular formula C24H26F6N2O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID86616077
Molecular FormulaC24H26F6N2O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Namepropan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCc1cccc2c1C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCN2C(=O)OC(C)C
InChIInChI=1S/C24H26F6N2O2/c1-14(2)34-22(33)32-9-5-7-19(21-15(3)6-4-8-20(21)32)31-13-16-10-17(23(25,26)27)12-18(11-16)24(28,29)30/h4,6,8,10-12,14,19,31H,5,7,9,13H2,1-3H3
InChIKeyHJZVGWMOKZYQBR-UHFFFAOYSA-N
XLogP7.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 89146447
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7,8-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003160
propan-2-yl (5R)-5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-8-chloro-7-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003203
propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131723997
propan-2-yl (4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143173766
propan-2-yl 5-[[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropyl]amino]-7-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 91210645
[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-yloxycarbonyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl]chloranium
CID 143161200
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-(methanesulfonamido)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003233
propan-2-yl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90817289
propan-2-yl 7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019708
propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 154548907
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003113

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 86616077) is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is Cc1cccc2c1C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCN2C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is HJZVGWMOKZYQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O2/c1-14(2)34-22(33)32-9-5-7-19(21-15(3)6-4-8-20(21)32)31-13-16-10-17(23(25,26)27)12-18(11-16)24(28,29)30/h4,6,8,10-12,14,19,31H,5,7,9,13H2,1-3H3.
What are the key properties of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 488.47 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 86616077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).