(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

C16H17F6N3O2 — CID 87229653

IUPAC(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
SMILESO=C(N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21)[C@H](O)C(F)(F)F
InChIInChI=1S/C16H17F6N3O2/c17-15(18,19)11-2-1-3-12(24-11)25-6-8-4-5-10(9(8)7-25)23-14(27)13(26)16(20,21)22/h1-3,8-10,13,26H,4-7H2,(H,23,27)/t8-,9+,10+,13+/m1/s1
InChIKeyRSDFOTNSZFPYPE-QYTUQVAYSA-N
MW397.32 g/mol
LogP2.35
Rot. Bonds3

About (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

(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 (PubChem CID 87229653) has the molecular formula C16H17F6N3O2 and a molecular weight of 397.32 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]-3,3,3-trifluoro-2-hydroxypropanamide.

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]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID87229653
Molecular FormulaC16H17F6N3O2
Molecular Weight397.32 g/mol
Exact Mass397.12
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]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESO=C(N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21)[C@H](O)C(F)(F)F
InChIInChI=1S/C16H17F6N3O2/c17-15(18,19)11-2-1-3-12(24-11)25-6-8-4-5-10(9(8)7-25)23-14(27)13(26)16(20,21)22/h1-3,8-10,13,26H,4-7H2,(H,23,27)/t8-,9+,10+,13+/m1/s1
InChIKeyRSDFOTNSZFPYPE-QYTUQVAYSA-N
XLogP2.35
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 52.35
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]-3,3,3-trifluoro-2-hydroxypropanamide with MolForge

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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]-3,3,3-trifluoro-2-hydroxypropanamide?
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]-3,3,3-trifluoro-2-hydroxypropanamide (CID 87229653) is (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.
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]-3,3,3-trifluoro-2-hydroxypropanamide?
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]-3,3,3-trifluoro-2-hydroxypropanamide is O=C(N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21)[C@H](O)C(F)(F)F.
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]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is RSDFOTNSZFPYPE-QYTUQVAYSA-N. The full InChI is InChI=1S/C16H17F6N3O2/c17-15(18,19)11-2-1-3-12(24-11)25-6-8-4-5-10(9(8)7-25)23-14(27)13(26)16(20,21)22/h1-3,8-10,13,26H,4-7H2,(H,23,27)/t8-,9+,10+,13+/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]-3,3,3-trifluoro-2-hydroxypropanamide?
(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 has a molecular weight of 397.32 g/mol, XLogP of 2.35, 3 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]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 87229653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).