(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide

C17H16F3N3O4 — CID 58860949

IUPAC(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide
SMILESC[C@](O)(CCc1ccncc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O4/c1-16(25,7-4-11-5-8-21-9-6-11)15(24)22-12-2-3-14(23(26)27)13(10-12)17(18,19)20/h2-3,5-6,8-10,25H,4,7H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyNLTDWHVBUMWXOG-INIZCTEOSA-N
MW383.33 g/mol
LogP3.33
Rot. Bonds6

About (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide

(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide (PubChem CID 58860949) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide
PubChem CID58860949
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide
SMILESC[C@](O)(CCc1ccncc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O4/c1-16(25,7-4-11-5-8-21-9-6-11)15(24)22-12-2-3-14(23(26)27)13(10-12)17(18,19)20/h2-3,5-6,8-10,25H,4,7H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyNLTDWHVBUMWXOG-INIZCTEOSA-N
XLogP3.33
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
4-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10433296
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189
(2S)-3-(4-fluoroanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064775
(2S)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12015619
3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064772
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide
CID 155518740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide?
The IUPAC name of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide (CID 58860949) is (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide is C[C@](O)(CCc1ccncc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide?
The InChIKey is NLTDWHVBUMWXOG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-16(25,7-4-11-5-8-21-9-6-11)15(24)22-12-2-3-14(23(26)27)13(10-12)17(18,19)20/h2-3,5-6,8-10,25H,4,7H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide?
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide has a molecular weight of 383.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide is sourced from PubChem (CID 58860949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).