(2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C24H27F3N4O6 — CID 23874947

IUPAC(2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C24H27F3N4O6/c25-24(26,27)18-5-3-16(4-6-18)17-13-20(37-22(14-17)36-12-2-1-11-32)23(33)29-10-9-28-21-8-7-19(15-30-21)31(34)35/h3-8,13,15,17,22,32H,1-2,9-12,14H2,(H,28,30)(H,29,33)/t17-,22+/m1/s1
InChIKeyJNTNQHFLCZSHIU-VGSWGCGISA-N
MW524.50 g/mol
LogP3.74
Rot. Bonds12

About (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23874947) has the molecular formula C24H27F3N4O6 and a molecular weight of 524.50 g/mol. Its IUPAC name is (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23874947
Molecular FormulaC24H27F3N4O6
Molecular Weight524.50 g/mol
Exact Mass524.19
IUPAC Name(2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C24H27F3N4O6/c25-24(26,27)18-5-3-16(4-6-18)17-13-20(37-22(14-17)36-12-2-1-11-32)23(33)29-10-9-28-21-8-7-19(15-30-21)31(34)35/h3-8,13,15,17,22,32H,1-2,9-12,14H2,(H,28,30)(H,29,33)/t17-,22+/m1/s1
InChIKeyJNTNQHFLCZSHIU-VGSWGCGISA-N
XLogP3.74
TPSA135.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23874947) is (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCCNc1ccc([N+](=O)[O-])cn1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is JNTNQHFLCZSHIU-VGSWGCGISA-N. The full InChI is InChI=1S/C24H27F3N4O6/c25-24(26,27)18-5-3-16(4-6-18)17-13-20(37-22(14-17)36-12-2-1-11-32)23(33)29-10-9-28-21-8-7-19(15-30-21)31(34)35/h3-8,13,15,17,22,32H,1-2,9-12,14H2,(H,28,30)(H,29,33)/t17-,22+/m1/s1.
What are the key properties of (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-hydroxybutoxy)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23874947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).