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

C23H25F3N6O7 — CID 10196523

IUPAC(2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)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(OC(F)(F)F)cc2)[C@H]1O
InChIInChI=1S/C23H25F3N6O7/c1-22(21(36-3)37-4)20(33)19(16-11-14(32(34)35)7-10-17(16)39-22)31(12-18-27-29-30(2)28-18)13-5-8-15(9-6-13)38-23(24,25)26/h5-11,19-21,33H,12H2,1-4H3/t19-,20+,22-/m0/s1
InChIKeyVWFALMCCVUHUGS-VWPQPMDRSA-N
MW554.48 g/mol
LogP2.90
Rot. Bonds9

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

(2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 10196523) has the molecular formula C23H25F3N6O7 and a molecular weight of 554.48 g/mol. Its IUPAC name is (2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID10196523
Molecular FormulaC23H25F3N6O7
Molecular Weight554.48 g/mol
Exact Mass554.17
IUPAC Name(2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)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(OC(F)(F)F)cc2)[C@H]1O
InChIInChI=1S/C23H25F3N6O7/c1-22(21(36-3)37-4)20(33)19(16-11-14(32(34)35)7-10-17(16)39-22)31(12-18-27-29-30(2)28-18)13-5-8-15(9-6-13)38-23(24,25)26/h5-11,19-21,33H,12H2,1-4H3/t19-,20+,22-/m0/s1
InChIKeyVWFALMCCVUHUGS-VWPQPMDRSA-N
XLogP2.90
TPSA147.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol (CID 10196523) is (2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)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(OC(F)(F)F)cc2)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is VWFALMCCVUHUGS-VWPQPMDRSA-N. The full InChI is InChI=1S/C23H25F3N6O7/c1-22(21(36-3)37-4)20(33)19(16-11-14(32(34)35)7-10-17(16)39-22)31(12-18-27-29-30(2)28-18)13-5-8-15(9-6-13)38-23(24,25)26/h5-11,19-21,33H,12H2,1-4H3/t19-,20+,22-/m0/s1.
What are the key properties of (2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol?
(2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 554.48 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 10196523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).