(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

C20H29F3N4O — CID 66997411

IUPAC(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
SMILESCCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C20H29F3N4O/c1-3-4-6-16(24-2)19(28)25-15-10-9-13-11-27(12-14(13)15)18-8-5-7-17(26-18)20(21,22)23/h5,7-8,13-16,24H,3-4,6,9-12H2,1-2H3,(H,25,28)/t13-,14+,15+,16+/m1/s1
InChIKeyXICSHYYCAANTRC-UGUYLWEFSA-N
MW398.47 g/mol
LogP3.21
Rot. Bonds7

About (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

(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 (PubChem CID 66997411) has the molecular formula C20H29F3N4O and a molecular weight of 398.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66997411
Molecular FormulaC20H29F3N4O
Molecular Weight398.47 g/mol
Exact Mass398.23
IUPAC Name(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
SMILESCCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C20H29F3N4O/c1-3-4-6-16(24-2)19(28)25-15-10-9-13-11-27(12-14(13)15)18-8-5-7-17(26-18)20(21,22)23/h5,7-8,13-16,24H,3-4,6,9-12H2,1-2H3,(H,25,28)/t13-,14+,15+,16+/m1/s1
InChIKeyXICSHYYCAANTRC-UGUYLWEFSA-N
XLogP3.21
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

2-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)-N-(6-methylpyridin-2-yl)acetamide
CID 24981032
(2R,4S)-N-[(2S)-1-[(6-amino-2-methylpyridin-3-yl)methylamino]-1-oxopropan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156458858
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(6-methylpyridin-2-yl)propanamide
CID 3237392
3-{[4-(6-Methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-2,8-diazaspiro[4.5]decane
CID 56913858
Cyclopentyl-[4-[2-[(6-methylpyridin-2-yl)amino]ethyl]piperazin-1-yl]methanone
CID 86797126
cis-(1R,2S)-2-[(6-methyl-2-pyridinyl)carbamoylamino]cyclopentane-1-carboxamide
CID 164634052
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 11712986
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[[(2R)-3,3,3-trifluoro-2-phenylpropyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
CID 20678781
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[[(2R)-3,3,3-trifluoro-2-phenylpropyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 20678782
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[[(2S)-3,3,3-trifluoro-2-phenylpropyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
CID 20678783
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-4-oxo-3-[[(2S)-3,3,3-trifluoro-2-phenylpropyl]amino]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 20678784
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-cyclohexyl-3,3,3-trifluoropropyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
CID 20678787

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is XICSHYYCAANTRC-UGUYLWEFSA-N. The full InChI is InChI=1S/C20H29F3N4O/c1-3-4-6-16(24-2)19(28)25-15-10-9-13-11-27(12-14(13)15)18-8-5-7-17(26-18)20(21,22)23/h5,7-8,13-16,24H,3-4,6,9-12H2,1-2H3,(H,25,28)/t13-,14+,15+,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.47 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66997411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).