(3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C21H30F3N3O3S — CID 175980902

IUPAC(3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1C[C@H]2CC(N(C)CC3CCOCC3)C[C@H]2C1
InChIInChI=1S/C21H30F3N3O3S/c1-14-19(3-4-20(25-14)21(22,23)24)31(28,29)27-12-16-9-18(10-17(16)13-27)26(2)11-15-5-7-30-8-6-15/h3-4,15-18H,5-13H2,1-2H3/t16-,17+,18?
InChIKeyIHJVKKMVVYVMBA-JWTNVVGKSA-N
MW461.55 g/mol
LogP3.17
Rot. Bonds5

About (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 175980902) has the molecular formula C21H30F3N3O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID175980902
Molecular FormulaC21H30F3N3O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
IUPAC Name(3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1C[C@H]2CC(N(C)CC3CCOCC3)C[C@H]2C1
InChIInChI=1S/C21H30F3N3O3S/c1-14-19(3-4-20(25-14)21(22,23)24)31(28,29)27-12-16-9-18(10-17(16)13-27)26(2)11-15-5-7-30-8-6-15/h3-4,15-18H,5-13H2,1-2H3/t16-,17+,18?
InChIKeyIHJVKKMVVYVMBA-JWTNVVGKSA-N
XLogP3.17
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxolan-3-yl)piperazine
CID 170143862
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxetan-3-ylmethyl)piperazine
CID 170143940
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[(1S)-1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160879
6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-8-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 176549383
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-[1-(oxolan-3-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 176763216
1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 170144124
1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 170144096
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169161083
2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-N-methyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine
CID 170738090
3-(aminomethyl)-N-methyl-N-(oxan-4-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 79873857
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 175980902) is (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cc1nc(C(F)(F)F)ccc1S(=O)(=O)N1C[C@H]2CC(N(C)CC3CCOCC3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is IHJVKKMVVYVMBA-JWTNVVGKSA-N. The full InChI is InChI=1S/C21H30F3N3O3S/c1-14-19(3-4-20(25-14)21(22,23)24)31(28,29)27-12-16-9-18(10-17(16)13-27)26(2)11-15-5-7-30-8-6-15/h3-4,15-18H,5-13H2,1-2H3/t16-,17+,18?.
What are the key properties of (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 461.55 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 175980902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).