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

C23H27F3N6O5 — CID 10052508

IUPAC(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(OC(F)(F)F)cc2)[C@H]1O
InChIInChI=1S/C23H27F3N6O5/c1-22(21(34-3)35-4)20(33)19(16-11-13(27)5-10-17(16)37-22)32(12-18-28-30-31(2)29-18)14-6-8-15(9-7-14)36-23(24,25)26/h5-11,19-21,33H,12,27H2,1-4H3/t19-,20+,22+/m0/s1
InChIKeyIAIMSUWYTLICAI-TUNNFDKTSA-N
MW524.50 g/mol
LogP2.57
Rot. Bonds8

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

(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol (PubChem CID 10052508) has the molecular formula C23H27F3N6O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is (2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol
PubChem CID10052508
Molecular FormulaC23H27F3N6O5
Molecular Weight524.50 g/mol
Exact Mass524.20
IUPAC Name(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(OC(F)(F)F)cc2)[C@H]1O
InChIInChI=1S/C23H27F3N6O5/c1-22(21(34-3)35-4)20(33)19(16-11-13(27)5-10-17(16)37-22)32(12-18-28-30-31(2)29-18)14-6-8-15(9-7-14)36-23(24,25)26/h5-11,19-21,33H,12,27H2,1-4H3/t19-,20+,22+/m0/s1
InChIKeyIAIMSUWYTLICAI-TUNNFDKTSA-N
XLogP2.57
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol?
The IUPAC name of (2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol (CID 10052508) is (2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol is COC(OC)[C@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(OC(F)(F)F)cc2)[C@H]1O.
What is the InChIKey of (2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol?
The InChIKey is IAIMSUWYTLICAI-TUNNFDKTSA-N. The full InChI is InChI=1S/C23H27F3N6O5/c1-22(21(34-3)35-4)20(33)19(16-11-13(27)5-10-17(16)37-22)32(12-18-28-30-31(2)29-18)14-6-8-15(9-7-14)36-23(24,25)26/h5-11,19-21,33H,12,27H2,1-4H3/t19-,20+,22+/m0/s1.
What are the key properties of (2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol?
(2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol has a molecular weight of 524.50 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethoxy)anilino]-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 10052508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).