(2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide

C21H18F3N3O2 — CID 25141678

IUPAC(2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide
SMILESN[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H18F3N3O2/c22-17-10-15(11-18(23)20(17)24)27-21(28)19(25)9-13-4-6-16(7-5-13)29-12-14-3-1-2-8-26-14/h1-8,10-11,19H,9,12,25H2,(H,27,28)/t19-/m0/s1
InChIKeyGFUZNDRMWBGSBK-IBGZPJMESA-N
MW401.39 g/mol
LogP3.59
Rot. Bonds7

About (2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide

(2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide (PubChem CID 25141678) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide
PubChem CID25141678
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide
SMILESN[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H18F3N3O2/c22-17-10-15(11-18(23)20(17)24)27-21(28)19(25)9-13-4-6-16(7-5-13)29-12-14-3-1-2-8-26-14/h1-8,10-11,19H,9,12,25H2,(H,27,28)/t19-/m0/s1
InChIKeyGFUZNDRMWBGSBK-IBGZPJMESA-N
XLogP3.59
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide (CID 25141678) is (2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide is N[C@@H](Cc1ccc(OCc2ccccn2)cc1)C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide?
The InChIKey is GFUZNDRMWBGSBK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-17-10-15(11-18(23)20(17)24)27-21(28)19(25)9-13-4-6-16(7-5-13)29-12-14-3-1-2-8-26-14/h1-8,10-11,19H,9,12,25H2,(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide?
(2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide has a molecular weight of 401.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-(3,4,5-trifluorophenyl)propanamide is sourced from PubChem (CID 25141678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).