N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide

C32H40F3N3O3 — CID 10120725

IUPACN-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C32H40F3N3O3/c1-21(2)18-28(29(39)20-38-17-7-10-22-8-3-4-9-24(22)19-38)37-31(41)26-11-5-6-12-27(26)36-30(40)23-13-15-25(16-14-23)32(33,34)35/h3-4,8-9,13-16,21,26-28H,5-7,10-12,17-20H2,1-2H3,(H,36,40)(H,37,41)/t26-,27+,28+/m1/s1
InChIKeyOWYFAWDEVUEDFG-PKTNWEFCSA-N
MW571.68 g/mol
LogP5.54
Rot. Bonds9

About N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide

N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide (PubChem CID 10120725) has the molecular formula C32H40F3N3O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide
PubChem CID10120725
Molecular FormulaC32H40F3N3O3
Molecular Weight571.68 g/mol
Exact Mass571.30
IUPAC NameN-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C32H40F3N3O3/c1-21(2)18-28(29(39)20-38-17-7-10-22-8-3-4-9-24(22)19-38)37-31(41)26-11-5-6-12-27(26)36-30(40)23-13-15-25(16-14-23)32(33,34)35/h3-4,8-9,13-16,21,26-28H,5-7,10-12,17-20H2,1-2H3,(H,36,40)(H,37,41)/t26-,27+,28+/m1/s1
InChIKeyOWYFAWDEVUEDFG-PKTNWEFCSA-N
XLogP5.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide (CID 10120725) is N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)CN1CCCc2ccccc2C1.
What is the InChIKey of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide?
The InChIKey is OWYFAWDEVUEDFG-PKTNWEFCSA-N. The full InChI is InChI=1S/C32H40F3N3O3/c1-21(2)18-28(29(39)20-38-17-7-10-22-8-3-4-9-24(22)19-38)37-31(41)26-11-5-6-12-27(26)36-30(40)23-13-15-25(16-14-23)32(33,34)35/h3-4,8-9,13-16,21,26-28H,5-7,10-12,17-20H2,1-2H3,(H,36,40)(H,37,41)/t26-,27+,28+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide?
N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide has a molecular weight of 571.68 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 10120725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).