(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide

C20H28F3N3O — CID 66591248

IUPAC(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21)C(N)=O
InChIInChI=1S/C20H28F3N3O/c1-12(2)18(19(24)27)25-17-8-5-14-10-26(11-16(14)17)9-13-3-6-15(7-4-13)20(21,22)23/h3-4,6-7,12,14,16-18,25H,5,8-11H2,1-2H3,(H2,24,27)/t14-,16+,17+,18+/m1/s1
InChIKeyJDFKLVSZBBKWKT-UBDQQSCGSA-N
MW383.46 g/mol
LogP3.02
Rot. Bonds6

About (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide

(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide (PubChem CID 66591248) has the molecular formula C20H28F3N3O and a molecular weight of 383.46 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide
PubChem CID66591248
Molecular FormulaC20H28F3N3O
Molecular Weight383.46 g/mol
Exact Mass383.22
IUPAC Name(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21)C(N)=O
InChIInChI=1S/C20H28F3N3O/c1-12(2)18(19(24)27)25-17-8-5-14-10-26(11-16(14)17)9-13-3-6-15(7-4-13)20(21,22)23/h3-4,6-7,12,14,16-18,25H,5,8-11H2,1-2H3,(H2,24,27)/t14-,16+,17+,18+/m1/s1
InChIKeyJDFKLVSZBBKWKT-UBDQQSCGSA-N
XLogP3.02
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide (CID 66591248) is (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide is CC(C)[C@H](N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21)C(N)=O.
What is the InChIKey of (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide?
The InChIKey is JDFKLVSZBBKWKT-UBDQQSCGSA-N. The full InChI is InChI=1S/C20H28F3N3O/c1-12(2)18(19(24)27)25-17-8-5-14-10-26(11-16(14)17)9-13-3-6-15(7-4-13)20(21,22)23/h3-4,6-7,12,14,16-18,25H,5,8-11H2,1-2H3,(H2,24,27)/t14-,16+,17+,18+/m1/s1.
What are the key properties of (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide has a molecular weight of 383.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 66591248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).