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

C23H27F3N6O4 — CID 10391543

IUPAC(2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2nnn(C)n2)c2ccc(C(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C23H27F3N6O4/c1-22(21(34-3)35-4)20(33)19(16-11-14(27)7-10-17(16)36-22)32(12-18-28-30-31(2)29-18)15-8-5-13(6-9-15)23(24,25)26/h5-11,19-21,33H,12,27H2,1-4H3/t19-,20+,22+/m1/s1
InChIKeyPBGFAOJGZMHKLU-URVUXULASA-N
MW508.50 g/mol
LogP2.69
Rot. Bonds7

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

(2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol (PubChem CID 10391543) has the molecular formula C23H27F3N6O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is (2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol
PubChem CID10391543
Molecular FormulaC23H27F3N6O4
Molecular Weight508.50 g/mol
Exact Mass508.20
IUPAC Name(2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2nnn(C)n2)c2ccc(C(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C23H27F3N6O4/c1-22(21(34-3)35-4)20(33)19(16-11-14(27)7-10-17(16)36-22)32(12-18-28-30-31(2)29-18)15-8-5-13(6-9-15)23(24,25)26/h5-11,19-21,33H,12,27H2,1-4H3/t19-,20+,22+/m1/s1
InChIKeyPBGFAOJGZMHKLU-URVUXULASA-N
XLogP2.69
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 (2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol?
The IUPAC name of (2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol (CID 10391543) is (2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol is COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@@H](N(Cc2nnn(C)n2)c2ccc(C(F)(F)F)cc2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol?
The InChIKey is PBGFAOJGZMHKLU-URVUXULASA-N. The full InChI is InChI=1S/C23H27F3N6O4/c1-22(21(34-3)35-4)20(33)19(16-11-14(27)7-10-17(16)36-22)32(12-18-28-30-31(2)29-18)15-8-5-13(6-9-15)23(24,25)26/h5-11,19-21,33H,12,27H2,1-4H3/t19-,20+,22+/m1/s1.
What are the key properties of (2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol?
(2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol has a molecular weight of 508.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-6-amino-2-(dimethoxymethyl)-2-methyl-4-[N-[(2-methyltetrazol-5-yl)methyl]-4-(trifluoromethyl)anilino]-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 10391543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).