trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide

C17H18F3N3O2 — CID 86274645

IUPACtrans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide
SMILESCc1c(F)cccc1[C@]1(C(=O)NO)CC[C@@H](c2cnn(C(F)F)c2)C1
InChIInChI=1S/C17H18F3N3O2/c1-10-13(3-2-4-14(10)18)17(15(24)22-25)6-5-11(7-17)12-8-21-23(9-12)16(19)20/h2-4,8-9,11,16,25H,5-7H2,1H3,(H,22,24)/t11-,17+/m1/s1
InChIKeyMBWFMNVECJSEDM-DIFFPNOSSA-N
MW353.34 g/mol
LogP3.44
Rot. Bonds4

About trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide

trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide (PubChem CID 86274645) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide
PubChem CID86274645
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Nametrans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide
SMILESCc1c(F)cccc1[C@]1(C(=O)NO)CC[C@@H](c2cnn(C(F)F)c2)C1
InChIInChI=1S/C17H18F3N3O2/c1-10-13(3-2-4-14(10)18)17(15(24)22-25)6-5-11(7-17)12-8-21-23(9-12)16(19)20/h2-4,8-9,11,16,25H,5-7H2,1H3,(H,22,24)/t11-,17+/m1/s1
InChIKeyMBWFMNVECJSEDM-DIFFPNOSSA-N
XLogP3.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.44
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)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide (CID 86274645) is trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide is Cc1c(F)cccc1[C@]1(C(=O)NO)CC[C@@H](c2cnn(C(F)F)c2)C1.
What is the InChIKey of trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
The InChIKey is MBWFMNVECJSEDM-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-10-13(3-2-4-14(10)18)17(15(24)22-25)6-5-11(7-17)12-8-21-23(9-12)16(19)20/h2-4,8-9,11,16,25H,5-7H2,1H3,(H,22,24)/t11-,17+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide?
trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide has a molecular weight of 353.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 86274645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).