(2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide

C21H23F4N3O4 — CID 156750318

IUPAC(2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2C[C@@H](C(F)(F)F)O[C@@H]2C(=O)Nc2ccnc(C(N)OC)c2)ccc(F)c1C
InChIInChI=1S/C21H23F4N3O4/c1-10-14(22)5-4-12(17(10)30-2)13-9-16(21(23,24)25)32-18(13)20(29)28-11-6-7-27-15(8-11)19(26)31-3/h4-8,13,16,18-19H,9,26H2,1-3H3,(H,27,28,29)/t13-,16+,18+,19?/m1/s1
InChIKeyNELXADNKAYEPOC-HLWVHJRWSA-N
MW457.42 g/mol
LogP3.58
Rot. Bonds6

About (2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide

(2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 156750318) has the molecular formula C21H23F4N3O4 and a molecular weight of 457.42 g/mol. Its IUPAC name is (2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID156750318
Molecular FormulaC21H23F4N3O4
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Name(2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2C[C@@H](C(F)(F)F)O[C@@H]2C(=O)Nc2ccnc(C(N)OC)c2)ccc(F)c1C
InChIInChI=1S/C21H23F4N3O4/c1-10-14(22)5-4-12(17(10)30-2)13-9-16(21(23,24)25)32-18(13)20(29)28-11-6-7-27-15(8-11)19(26)31-3/h4-8,13,16,18-19H,9,26H2,1-3H3,(H,27,28,29)/t13-,16+,18+,19?/m1/s1
InChIKeyNELXADNKAYEPOC-HLWVHJRWSA-N
XLogP3.58
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide (CID 156750318) is (2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2C[C@@H](C(F)(F)F)O[C@@H]2C(=O)Nc2ccnc(C(N)OC)c2)ccc(F)c1C.
What is the InChIKey of (2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is NELXADNKAYEPOC-HLWVHJRWSA-N. The full InChI is InChI=1S/C21H23F4N3O4/c1-10-14(22)5-4-12(17(10)30-2)13-9-16(21(23,24)25)32-18(13)20(29)28-11-6-7-27-15(8-11)19(26)31-3/h4-8,13,16,18-19H,9,26H2,1-3H3,(H,27,28,29)/t13-,16+,18+,19?/m1/s1.
What are the key properties of (2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide?
(2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-N-[2-[amino(methoxy)methyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 156750318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).