trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide

C22H29FN4O3 — CID 86274644

IUPACtrans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide
SMILESCc1c(F)cccc1[C@]1(C(=O)NO)CC[C@@H](c2cnn(CCN3CCOCC3)c2)C1
InChIInChI=1S/C22H29FN4O3/c1-16-19(3-2-4-20(16)23)22(21(28)25-29)6-5-17(13-22)18-14-24-27(15-18)8-7-26-9-11-30-12-10-26/h2-4,14-15,17,29H,5-13H2,1H3,(H,25,28)/t17-,22+/m1/s1
InChIKeyKPWHXBUVQGQCDT-VGSWGCGISA-N
MW416.50 g/mol
LogP2.37
Rot. Bonds6

About trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide

trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide (PubChem CID 86274644) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide
PubChem CID86274644
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Nametrans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide
SMILESCc1c(F)cccc1[C@]1(C(=O)NO)CC[C@@H](c2cnn(CCN3CCOCC3)c2)C1
InChIInChI=1S/C22H29FN4O3/c1-16-19(3-2-4-20(16)23)22(21(28)25-29)6-5-17(13-22)18-14-24-27(15-18)8-7-26-9-11-30-12-10-26/h2-4,14-15,17,29H,5-13H2,1H3,(H,25,28)/t17-,22+/m1/s1
InChIKeyKPWHXBUVQGQCDT-VGSWGCGISA-N
XLogP2.37
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide (CID 86274644) is trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide is Cc1c(F)cccc1[C@]1(C(=O)NO)CC[C@@H](c2cnn(CCN3CCOCC3)c2)C1.
What is the InChIKey of trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide?
The InChIKey is KPWHXBUVQGQCDT-VGSWGCGISA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-16-19(3-2-4-20(16)23)22(21(28)25-29)6-5-17(13-22)18-14-24-27(15-18)8-7-26-9-11-30-12-10-26/h2-4,14-15,17,29H,5-13H2,1H3,(H,25,28)/t17-,22+/m1/s1.
What are the key properties of trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide?
trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 86274644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).