1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone

C32H38F3N5O2 — CID 142123729

IUPAC1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone
SMILESC=C(c1ccccc1N)C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCCN(C(C)=O)C3)CC1
InChIInChI=1S/C32H38F3N5O2/c1-21(27-6-3-4-7-29(27)36)23-13-16-38(17-14-23)18-26(42)19-40-30-8-5-15-39(22(2)41)20-28(30)31(37-40)24-9-11-25(12-10-24)32(33,34)35/h3-4,6-7,9-12,23,26,42H,1,5,8,13-20,36H2,2H3
InChIKeyAHPQHZRATUYUIX-UHFFFAOYSA-N
MW581.68 g/mol
LogP5.23
Rot. Bonds7

About 1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone

1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone (PubChem CID 142123729) has the molecular formula C32H38F3N5O2 and a molecular weight of 581.68 g/mol. Its IUPAC name is 1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone
PubChem CID142123729
Molecular FormulaC32H38F3N5O2
Molecular Weight581.68 g/mol
Exact Mass581.30
IUPAC Name1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone
SMILESC=C(c1ccccc1N)C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCCN(C(C)=O)C3)CC1
InChIInChI=1S/C32H38F3N5O2/c1-21(27-6-3-4-7-29(27)36)23-13-16-38(17-14-23)18-26(42)19-40-30-8-5-15-39(22(2)41)20-28(30)31(37-40)24-9-11-25(12-10-24)32(33,34)35/h3-4,6-7,9-12,23,26,42H,1,5,8,13-20,36H2,2H3
InChIKeyAHPQHZRATUYUIX-UHFFFAOYSA-N
XLogP5.23
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone?
The IUPAC name of 1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone (CID 142123729) is 1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone?
The canonical SMILES for 1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone is C=C(c1ccccc1N)C1CCN(CC(O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CCCN(C(C)=O)C3)CC1.
What is the InChIKey of 1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone?
The InChIKey is AHPQHZRATUYUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O2/c1-21(27-6-3-4-7-29(27)36)23-13-16-38(17-14-23)18-26(42)19-40-30-8-5-15-39(22(2)41)20-28(30)31(37-40)24-9-11-25(12-10-24)32(33,34)35/h3-4,6-7,9-12,23,26,42H,1,5,8,13-20,36H2,2H3.
What are the key properties of 1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone?
1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone has a molecular weight of 581.68 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-[1-(2-aminophenyl)ethenyl]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-5-yl]ethanone is sourced from PubChem (CID 142123729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).