N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide

C21H19ClF6N2O — CID 59003177

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCNc2cc(Cl)ccc21
InChIInChI=1S/C21H19ClF6N2O/c1-12(31)30(19-3-2-6-29-18-10-16(22)4-5-17(18)19)11-13-7-14(20(23,24)25)9-15(8-13)21(26,27)28/h4-5,7-10,19,29H,2-3,6,11H2,1H3
InChIKeyILAIDOTYORLDHV-UHFFFAOYSA-N
MW464.84 g/mol
LogP6.67
Rot. Bonds3

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide (PubChem CID 59003177) has the molecular formula C21H19ClF6N2O and a molecular weight of 464.84 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide
PubChem CID59003177
Molecular FormulaC21H19ClF6N2O
Molecular Weight464.84 g/mol
Exact Mass464.11
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCNc2cc(Cl)ccc21
InChIInChI=1S/C21H19ClF6N2O/c1-12(31)30(19-3-2-6-29-18-10-16(22)4-5-17(18)19)11-13-7-14(20(23,24)25)9-15(8-13)21(26,27)28/h4-5,7-10,19,29H,2-3,6,11H2,1H3
InChIKeyILAIDOTYORLDHV-UHFFFAOYSA-N
XLogP6.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.84
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide (CID 59003177) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCNc2cc(Cl)ccc21.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide?
The InChIKey is ILAIDOTYORLDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF6N2O/c1-12(31)30(19-3-2-6-29-18-10-16(22)4-5-17(18)19)11-13-7-14(20(23,24)25)9-15(8-13)21(26,27)28/h4-5,7-10,19,29H,2-3,6,11H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide has a molecular weight of 464.84 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(8-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl)acetamide is sourced from PubChem (CID 59003177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).