trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide

C21H21F2N3O2 — CID 86272268

IUPACtrans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide
SMILESCc1c([C@]2(C(=O)NO)CC[C@@H](c3ccc4cnn(C)c4c3)C2)ccc(F)c1F
InChIInChI=1S/C21H21F2N3O2/c1-12-16(5-6-17(22)19(12)23)21(20(27)25-28)8-7-14(10-21)13-3-4-15-11-24-26(2)18(15)9-13/h3-6,9,11,14,28H,7-8,10H2,1-2H3,(H,25,27)/t14-,21+/m1/s1
InChIKeyAAADCKOTKJSVMJ-SZNDQCEHSA-N
MW385.41 g/mol
LogP3.87
Rot. Bonds3

About trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide

trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide (PubChem CID 86272268) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide
PubChem CID86272268
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Nametrans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide
SMILESCc1c([C@]2(C(=O)NO)CC[C@@H](c3ccc4cnn(C)c4c3)C2)ccc(F)c1F
InChIInChI=1S/C21H21F2N3O2/c1-12-16(5-6-17(22)19(12)23)21(20(27)25-28)8-7-14(10-21)13-3-4-15-11-24-26(2)18(15)9-13/h3-6,9,11,14,28H,7-8,10H2,1-2H3,(H,25,27)/t14-,21+/m1/s1
InChIKeyAAADCKOTKJSVMJ-SZNDQCEHSA-N
XLogP3.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide (CID 86272268) is trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide is Cc1c([C@]2(C(=O)NO)CC[C@@H](c3ccc4cnn(C)c4c3)C2)ccc(F)c1F.
What is the InChIKey of trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide?
The InChIKey is AAADCKOTKJSVMJ-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-12-16(5-6-17(22)19(12)23)21(20(27)25-28)8-7-14(10-21)13-3-4-15-11-24-26(2)18(15)9-13/h3-6,9,11,14,28H,7-8,10H2,1-2H3,(H,25,27)/t14-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide?
trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-(3,4-difluoro-2-methylphenyl)-N-hydroxy-3-(1-methylindazol-6-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 86272268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).