(E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C29H32F3N3O3 — CID 171685176

IUPAC(E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C1CCCN(Cc2ccccc2)C1)N1C[C@@H]2CCN(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)[C@@H]2C1
InChIInChI=1S/C29H32F3N3O3/c30-29(31,32)38-25-11-8-21(9-12-25)10-13-27(36)35-16-14-23-19-34(20-26(23)35)28(37)24-7-4-15-33(18-24)17-22-5-2-1-3-6-22/h1-3,5-6,8-13,23-24,26H,4,7,14-20H2/b13-10+/t23-,24?,26+/m0/s1
InChIKeyZWJIXBONYQNAKE-HJWXOWMVSA-N
MW527.59 g/mol
LogP4.57
Rot. Bonds6

About (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 171685176) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID171685176
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name(E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C1CCCN(Cc2ccccc2)C1)N1C[C@@H]2CCN(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)[C@@H]2C1
InChIInChI=1S/C29H32F3N3O3/c30-29(31,32)38-25-11-8-21(9-12-25)10-13-27(36)35-16-14-23-19-34(20-26(23)35)28(37)24-7-4-15-33(18-24)17-22-5-2-1-3-6-22/h1-3,5-6,8-13,23-24,26H,4,7,14-20H2/b13-10+/t23-,24?,26+/m0/s1
InChIKeyZWJIXBONYQNAKE-HJWXOWMVSA-N
XLogP4.57
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

6-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-2-carboxylic acid
CID 90421426
[(3R)-1-benzylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 756196
azepan-1-yl-[(3R)-1-benzylpiperidin-3-yl]methanone
CID 756185
1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034
(E)-1-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118556010
N,N-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 86869704
(E)-1-[(3aS,8aR)-2-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 118269967
(1-benzylpiperidin-3-yl)-piperazin-1-ylmethanone
CID 119915515
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31730051
(E)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 31370429
(E)-1-[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 90421729
1-[3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55910800

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 171685176) is (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(C1CCCN(Cc2ccccc2)C1)N1C[C@@H]2CCN(C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)[C@@H]2C1.
What is the InChIKey of (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is ZWJIXBONYQNAKE-HJWXOWMVSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c30-29(31,32)38-25-11-8-21(9-12-25)10-13-27(36)35-16-14-23-19-34(20-26(23)35)28(37)24-7-4-15-33(18-24)17-22-5-2-1-3-6-22/h1-3,5-6,8-13,23-24,26H,4,7,14-20H2/b13-10+/t23-,24?,26+/m0/s1.
What are the key properties of (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 527.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aS,6aS)-5-(1-benzylpiperidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 171685176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).