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

C24H26F6N2O3S — CID 89146447

IUPACpropan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(C)=O)c2ccccc21
InChIInChI=1S/C24H26F6N2O3S/c1-15(2)35-22(33)31-10-6-9-21(19-7-4-5-8-20(19)31)32(36(3)34)14-16-11-17(23(25,26)27)13-18(12-16)24(28,29)30/h4-5,7-8,11-13,15,21H,6,9-10,14H2,1-3H3
InChIKeyJVYUOBLMCHBPJI-UHFFFAOYSA-N
MW536.54 g/mol
LogP6.71
Rot. Bonds5

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

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 89146447) has the molecular formula C24H26F6N2O3S and a molecular weight of 536.54 g/mol. Its IUPAC name is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID89146447
Molecular FormulaC24H26F6N2O3S
Molecular Weight536.54 g/mol
Exact Mass536.16
IUPAC Namepropan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(C)=O)c2ccccc21
InChIInChI=1S/C24H26F6N2O3S/c1-15(2)35-22(33)31-10-6-9-21(19-7-4-5-8-20(19)31)32(36(3)34)14-16-11-17(23(25,26)27)13-18(12-16)24(28,29)30/h4-5,7-8,11-13,15,21H,6,9-10,14H2,1-3H3
InChIKeyJVYUOBLMCHBPJI-UHFFFAOYSA-N
XLogP6.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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 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-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 59003113
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
[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-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90817289
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 86616077
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-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 11599558
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 11599660
propan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-7-bromo-3,4,5,8,9,10-hexahydro-2H-cyclopenta[i][1]benzazepine-1-carboxylate
CID 59003211
1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 162550931

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 89146447) is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is CC(C)OC(=O)N1CCCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(C)=O)c2ccccc21.
What is the InChIKey of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is JVYUOBLMCHBPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O3S/c1-15(2)35-22(33)31-10-6-9-21(19-7-4-5-8-20(19)31)32(36(3)34)14-16-11-17(23(25,26)27)13-18(12-16)24(28,29)30/h4-5,7-8,11-13,15,21H,6,9-10,14H2,1-3H3.
What are the key properties of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 536.54 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 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]methyl-methylsulfinylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 89146447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).