(2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol

C23H25F3N6O6 — CID 10030150

IUPAC(2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2nnn(C)n2)c2ccc(C(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C23H25F3N6O6/c1-22(21(36-3)37-4)20(33)19(16-11-15(32(34)35)9-10-17(16)38-22)31(12-18-27-29-30(2)28-18)14-7-5-13(6-8-14)23(24,25)26/h5-11,19-21,33H,12H2,1-4H3/t19-,20+,22-/m1/s1
InChIKeyYDIWNBIOXVXABF-RZUBCFFCSA-N
MW538.48 g/mol
LogP3.02
Rot. Bonds8

About (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol

(2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 10030150) has the molecular formula C23H25F3N6O6 and a molecular weight of 538.48 g/mol. Its IUPAC name is (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID10030150
Molecular FormulaC23H25F3N6O6
Molecular Weight538.48 g/mol
Exact Mass538.18
IUPAC Name(2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2nnn(C)n2)c2ccc(C(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C23H25F3N6O6/c1-22(21(36-3)37-4)20(33)19(16-11-15(32(34)35)9-10-17(16)38-22)31(12-18-27-29-30(2)28-18)14-7-5-13(6-8-14)23(24,25)26/h5-11,19-21,33H,12H2,1-4H3/t19-,20+,22-/m1/s1
InChIKeyYDIWNBIOXVXABF-RZUBCFFCSA-N
XLogP3.02
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol (CID 10030150) is (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol is COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2nnn(C)n2)c2ccc(C(F)(F)F)cc2)[C@@H]1O.
What is the InChIKey of (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is YDIWNBIOXVXABF-RZUBCFFCSA-N. The full InChI is InChI=1S/C23H25F3N6O6/c1-22(21(36-3)37-4)20(33)19(16-11-15(32(34)35)9-10-17(16)38-22)31(12-18-27-29-30(2)28-18)14-7-5-13(6-8-14)23(24,25)26/h5-11,19-21,33H,12H2,1-4H3/t19-,20+,22-/m1/s1.
What are the key properties of (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol?
(2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 538.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 10030150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).