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

C20H28F3N3O2 — CID 66997448

IUPAC(2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide
SMILESCCC[C@H](N[C@H]1CC[C@@H]2CN(c3ccc(OC(F)(F)F)cc3)C[C@@H]21)C(=O)NC
InChIInChI=1S/C20H28F3N3O2/c1-3-4-18(19(27)24-2)25-17-10-5-13-11-26(12-16(13)17)14-6-8-15(9-7-14)28-20(21,22)23/h6-9,13,16-18,25H,3-5,10-12H2,1-2H3,(H,24,27)/t13-,16+,17+,18+/m1/s1
InChIKeyXTQXTCVFJWUWTD-QCSYZSNVSA-N
MW399.46 g/mol
LogP3.30
Rot. Bonds7

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

(2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide (PubChem CID 66997448) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide
PubChem CID66997448
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name(2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide
SMILESCCC[C@H](N[C@H]1CC[C@@H]2CN(c3ccc(OC(F)(F)F)cc3)C[C@@H]21)C(=O)NC
InChIInChI=1S/C20H28F3N3O2/c1-3-4-18(19(27)24-2)25-17-10-5-13-11-26(12-16(13)17)14-6-8-15(9-7-14)28-20(21,22)23/h6-9,13,16-18,25H,3-5,10-12H2,1-2H3,(H,24,27)/t13-,16+,17+,18+/m1/s1
InChIKeyXTQXTCVFJWUWTD-QCSYZSNVSA-N
XLogP3.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66996888
(3aR,4S,6aS)-N-[(5-fluoro-1H-indol-2-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 66996576
N-[[1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]azetidine-1-carboxamide
CID 75417594
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
2-[[(3aR)-2-[4-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]acetamide
CID 123768205
1-(2,2-difluoroethyl)-3-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]urea
CID 129370496
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825
2-phenyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 4845915
(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)-N-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide
CID 66996871
N-[[(3S)-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]oxane-4-carboxamide
CID 97012164
2-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 118712050

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide?
The IUPAC name of (2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide (CID 66997448) is (2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide?
The canonical SMILES for (2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide is CCC[C@H](N[C@H]1CC[C@@H]2CN(c3ccc(OC(F)(F)F)cc3)C[C@@H]21)C(=O)NC.
What is the InChIKey of (2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide?
The InChIKey is XTQXTCVFJWUWTD-QCSYZSNVSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-3-4-18(19(27)24-2)25-17-10-5-13-11-26(12-16(13)17)14-6-8-15(9-7-14)28-20(21,22)23/h6-9,13,16-18,25H,3-5,10-12H2,1-2H3,(H,24,27)/t13-,16+,17+,18+/m1/s1.
What are the key properties of (2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide?
(2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide has a molecular weight of 399.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,4S,6aS)-2-[4-(trifluoromethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N-methylpentanamide is sourced from PubChem (CID 66997448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).