4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide

C24H29ClF3N3O — CID 25206408

IUPAC4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide
SMILESCCC1CCC(NC)(C(NC(=O)c2cc(Cl)c(N)c(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C24H29ClF3N3O/c1-3-15-9-11-23(30-2,12-10-15)21(16-7-5-4-6-8-16)31-22(32)17-13-18(24(26,27)28)20(29)19(25)14-17/h4-8,13-15,21,30H,3,9-12,29H2,1-2H3,(H,31,32)
InChIKeyKWBJLOKRXONNBG-UHFFFAOYSA-N
MW467.96 g/mol
LogP5.97
Rot. Bonds6

About 4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide

4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide (PubChem CID 25206408) has the molecular formula C24H29ClF3N3O and a molecular weight of 467.96 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide
PubChem CID25206408
Molecular FormulaC24H29ClF3N3O
Molecular Weight467.96 g/mol
Exact Mass467.20
IUPAC Name4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide
SMILESCCC1CCC(NC)(C(NC(=O)c2cc(Cl)c(N)c(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C24H29ClF3N3O/c1-3-15-9-11-23(30-2,12-10-15)21(16-7-5-4-6-8-16)31-22(32)17-13-18(24(26,27)28)20(29)19(25)14-17/h4-8,13-15,21,30H,3,9-12,29H2,1-2H3,(H,31,32)
InChIKeyKWBJLOKRXONNBG-UHFFFAOYSA-N
XLogP5.97
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide (CID 25206408) is 4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide is CCC1CCC(NC)(C(NC(=O)c2cc(Cl)c(N)c(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of 4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KWBJLOKRXONNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O/c1-3-15-9-11-23(30-2,12-10-15)21(16-7-5-4-6-8-16)31-22(32)17-13-18(24(26,27)28)20(29)19(25)14-17/h4-8,13-15,21,30H,3,9-12,29H2,1-2H3,(H,31,32).
What are the key properties of 4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide?
4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 467.96 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-[[4-ethyl-1-(methylamino)cyclohexyl]-phenylmethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25206408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).