3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C20H30F3N3O4S — CID 155845702

IUPAC3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1CN1CC[C@H]2OCC[C@@]2(CCNC(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2S.C2HF3O2/c1-14-5-11-24-15(14)12-21-9-4-16-18(13-21,7-10-23-16)6-8-19-17(22)20(2)3;3-2(4,5)1(6)7/h5,11,16H,4,6-10,12-13H2,1-3H3,(H,19,22);(H,6,7)/t16-,18+;/m1./s1
InChIKeyUUZFXZDPROGVGT-CLRXKPRGSA-N
MW465.54 g/mol
LogP3.33
Rot. Bonds5

About 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155845702) has the molecular formula C20H30F3N3O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID155845702
Molecular FormulaC20H30F3N3O4S
Molecular Weight465.54 g/mol
Exact Mass465.19
IUPAC Name3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1CN1CC[C@H]2OCC[C@@]2(CCNC(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2S.C2HF3O2/c1-14-5-11-24-15(14)12-21-9-4-16-18(13-21,7-10-23-16)6-8-19-17(22)20(2)3;3-2(4,5)1(6)7/h5,11,16H,4,6-10,12-13H2,1-3H3,(H,19,22);(H,6,7)/t16-,18+;/m1./s1
InChIKeyUUZFXZDPROGVGT-CLRXKPRGSA-N
XLogP3.33
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,7aS)-3a-(methoxymethyl)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124912417
N-[2-[(3aS,7aR)-5-[(5-methylfuran-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155842772
5-(methoxymethyl)-9-[(3-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155847881
(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846226
N-[[(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155824525
(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155829724
(3R,5S)-3-methoxy-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828698
N-[[(3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155831643
4a-(ethoxymethyl)-6-(thiophen-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155845411
6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155827960
1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155825891
N,N-dimethyl-2-[[6-[(5-methylfuran-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 171673158

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155845702) is 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is Cc1ccsc1CN1CC[C@H]2OCC[C@@]2(CCNC(=O)N(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is UUZFXZDPROGVGT-CLRXKPRGSA-N. The full InChI is InChI=1S/C18H29N3O2S.C2HF3O2/c1-14-5-11-24-15(14)12-21-9-4-16-18(13-21,7-10-23-16)6-8-19-17(22)20(2)3;3-2(4,5)1(6)7/h5,11,16H,4,6-10,12-13H2,1-3H3,(H,19,22);(H,6,7)/t16-,18+;/m1./s1.
What are the key properties of 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 465.54 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aS,7aR)-5-[(3-methylthiophen-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).