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

C21H24F3N3 — CID 66996534

IUPAC(3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESCc1ccc(CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)cc1
InChIInChI=1S/C21H24F3N3/c1-14-5-7-15(8-6-14)11-25-18-10-9-16-12-27(13-17(16)18)20-4-2-3-19(26-20)21(22,23)24/h2-8,16-18,25H,9-13H2,1H3/t16-,17+,18+/m1/s1
InChIKeyVLXDXJVSMISLRY-SQNIBIBYSA-N
MW375.44 g/mol
LogP4.41
Rot. Bonds4

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

(3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 66996534) has the molecular formula C21H24F3N3 and a molecular weight of 375.44 g/mol. Its IUPAC name is (3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID66996534
Molecular FormulaC21H24F3N3
Molecular Weight375.44 g/mol
Exact Mass375.19
IUPAC Name(3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESCc1ccc(CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)cc1
InChIInChI=1S/C21H24F3N3/c1-14-5-7-15(8-6-14)11-25-18-10-9-16-12-27(13-17(16)18)20-4-2-3-19(26-20)21(22,23)24/h2-8,16-18,25H,9-13H2,1H3/t16-,17+,18+/m1/s1
InChIKeyVLXDXJVSMISLRY-SQNIBIBYSA-N
XLogP4.41
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aR,4S,6aS)-N-(1H-pyrazol-4-ylmethyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 66996585
(3aR,4S,6aS)-N-(1H-pyrazol-5-ylmethyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 54673199
(3aR,4S,6aS)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 66997478
N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 77247633
(2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 87229653
(2S)-N-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide
CID 66997411
[(2S)-1-[[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-tert-butylcarbamic acid
CID 66590617
(3aR,4S,6aS)-4-(4-phenylimidazol-1-yl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 54675119
(2S,4S)-1-[(3aR,4S,6aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 66997546
(3aR,4S,5S,6aS)-5-imidazol-1-yl-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 54672903
3-ethylsulfanyl-1-[6-(trifluoromethyl)-2-pyridinyl]azepane
CID 133311270
3-methyl-1-[6-(trifluoromethyl)-2-pyridinyl]piperazine
CID 62478925

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of (3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 66996534) is (3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for (3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for (3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is Cc1ccc(CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)cc1.
What is the InChIKey of (3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is VLXDXJVSMISLRY-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H24F3N3/c1-14-5-7-15(8-6-14)11-25-18-10-9-16-12-27(13-17(16)18)20-4-2-3-19(26-20)21(22,23)24/h2-8,16-18,25H,9-13H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of (3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
(3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 375.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-N-[(4-methylphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 66996534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).