methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate

C26H36F3N3O5 — CID 18943418

IUPACmethyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N(CCCO)C(=O)Nc2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)CC1
InChIInChI=1S/C26H36F3N3O5/c1-37-23(34)10-5-18-3-8-22(9-4-18)32(13-2-16-33)25(36)30-21-7-6-19-11-14-31(15-12-20(19)17-21)24(35)26(27,28)29/h6-7,17-18,22,33H,2-5,8-16H2,1H3,(H,30,36)
InChIKeyCOCLJXCLEFCEGO-UHFFFAOYSA-N
MW527.58 g/mol
LogP3.90
Rot. Bonds8

About methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate

methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate (PubChem CID 18943418) has the molecular formula C26H36F3N3O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate
PubChem CID18943418
Molecular FormulaC26H36F3N3O5
Molecular Weight527.58 g/mol
Exact Mass527.26
IUPAC Namemethyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N(CCCO)C(=O)Nc2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)CC1
InChIInChI=1S/C26H36F3N3O5/c1-37-23(34)10-5-18-3-8-22(9-4-18)32(13-2-16-33)25(36)30-21-7-6-19-11-14-31(15-12-20(19)17-21)24(35)26(27,28)29/h6-7,17-18,22,33H,2-5,8-16H2,1H3,(H,30,36)
InChIKeyCOCLJXCLEFCEGO-UHFFFAOYSA-N
XLogP3.90
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate (CID 18943418) is methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate is COC(=O)CCC1CCC(N(CCCO)C(=O)Nc2ccc3c(c2)CCN(C(=O)C(F)(F)F)CC3)CC1.
What is the InChIKey of methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate?
The InChIKey is COCLJXCLEFCEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N3O5/c1-37-23(34)10-5-18-3-8-22(9-4-18)32(13-2-16-33)25(36)30-21-7-6-19-11-14-31(15-12-20(19)17-21)24(35)26(27,28)29/h6-7,17-18,22,33H,2-5,8-16H2,1H3,(H,30,36).
What are the key properties of methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate?
methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate has a molecular weight of 527.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-hydroxypropyl-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]carbamoyl]amino]cyclohexyl]propanoate is sourced from PubChem (CID 18943418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).