(2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide

C22H26F3N3O4 — CID 40785642

IUPAC(2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1
InChIInChI=1S/C22H26F3N3O4/c1-14(26-17-6-5-16(30-2)13-20(17)31-3)21(29)27-18-12-15(22(23,24)25)4-7-19(18)28-8-10-32-11-9-28/h4-7,12-14,26H,8-11H2,1-3H3,(H,27,29)/t14-/m0/s1
InChIKeyJPGMGZAZRXELLY-AWEZNQCLSA-N
MW453.46 g/mol
LogP4.00
Rot. Bonds7

About (2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide

(2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 40785642) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is (2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
PubChem CID40785642
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name(2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1
InChIInChI=1S/C22H26F3N3O4/c1-14(26-17-6-5-16(30-2)13-20(17)31-3)21(29)27-18-12-15(22(23,24)25)4-7-19(18)28-8-10-32-11-9-28/h4-7,12-14,26H,8-11H2,1-3H3,(H,27,29)/t14-/m0/s1
InChIKeyJPGMGZAZRXELLY-AWEZNQCLSA-N
XLogP4.00
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide (CID 40785642) is (2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide is COc1ccc(N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1.
What is the InChIKey of (2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JPGMGZAZRXELLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-14(26-17-6-5-16(30-2)13-20(17)31-3)21(29)27-18-12-15(22(23,24)25)4-7-19(18)28-8-10-32-11-9-28/h4-7,12-14,26H,8-11H2,1-3H3,(H,27,29)/t14-/m0/s1.
What are the key properties of (2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide?
(2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 453.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dimethoxyanilino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 40785642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).