4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide

C21H23ClF3N3O — CID 69104804

IUPAC4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
SMILESCN1CCCCC1C(NC(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C21H23ClF3N3O/c1-28-10-6-5-9-17(28)19(13-7-3-2-4-8-13)27-20(29)14-11-15(21(23,24)25)18(26)16(22)12-14/h2-4,7-8,11-12,17,19H,5-6,9-10,26H2,1H3,(H,27,29)
InChIKeyCVJATLHDPHUMED-UHFFFAOYSA-N
MW425.88 g/mol
LogP4.90
Rot. Bonds4

About 4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide

4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide (PubChem CID 69104804) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
PubChem CID69104804
Molecular FormulaC21H23ClF3N3O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
SMILESCN1CCCCC1C(NC(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C21H23ClF3N3O/c1-28-10-6-5-9-17(28)19(13-7-3-2-4-8-13)27-20(29)14-11-15(21(23,24)25)18(26)16(22)12-14/h2-4,7-8,11-12,17,19H,5-6,9-10,26H2,1H3,(H,27,29)
InChIKeyCVJATLHDPHUMED-UHFFFAOYSA-N
XLogP4.90
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.90
H-Bond Donors ≤ 52
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-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide (CID 69104804) is 4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide is CN1CCCCC1C(NC(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CVJATLHDPHUMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O/c1-28-10-6-5-9-17(28)19(13-7-3-2-4-8-13)27-20(29)14-11-15(21(23,24)25)18(26)16(22)12-14/h2-4,7-8,11-12,17,19H,5-6,9-10,26H2,1H3,(H,27,29).
What are the key properties of 4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide?
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 425.88 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 69104804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).