(4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

C21H31F6N3O5S — CID 127021645

IUPAC(4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](N(C)C(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3OS.2C2HF3O2/c1-12(2)19(4)15-9-20(10-16-13(3)18-11-22-16)8-14-6-5-7-21-17(14)15;2*3-2(4,5)1(6)7/h11-12,14-15,17H,5-10H2,1-4H3;2*(H,6,7)/t14-,15+,17-;;/m0../s1
InChIKeyIQJQAMUWELAEDX-WMIKHVLESA-N
MW551.55 g/mol
LogP4.04
Rot. Bonds4

About (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

(4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021645) has the molecular formula C21H31F6N3O5S and a molecular weight of 551.55 g/mol. Its IUPAC name is (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021645
Molecular FormulaC21H31F6N3O5S
Molecular Weight551.55 g/mol
Exact Mass551.19
IUPAC Name(4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](N(C)C(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3OS.2C2HF3O2/c1-12(2)19(4)15-9-20(10-16-13(3)18-11-22-16)8-14-6-5-7-21-17(14)15;2*3-2(4,5)1(6)7/h11-12,14-15,17H,5-10H2,1-4H3;2*(H,6,7)/t14-,15+,17-;;/m0../s1
InChIKeyIQJQAMUWELAEDX-WMIKHVLESA-N
XLogP4.04
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 127021645) is (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1C[C@@H]2CCCO[C@@H]2[C@H](N(C)C(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IQJQAMUWELAEDX-WMIKHVLESA-N. The full InChI is InChI=1S/C17H29N3OS.2C2HF3O2/c1-12(2)19(4)15-9-20(10-16-13(3)18-11-22-16)8-14-6-5-7-21-17(14)15;2*3-2(4,5)1(6)7/h11-12,14-15,17H,5-10H2,1-4H3;2*(H,6,7)/t14-,15+,17-;;/m0../s1.
What are the key properties of (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
(4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 551.55 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N-methyl-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).