(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide

C18H17F4N3O2 — CID 86303299

IUPAC(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide
SMILESCc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cnn(CC(F)(F)F)c2)CC1
InChIInChI=1S/C18H17F4N3O2/c1-11-14(3-2-4-15(11)19)17(16(26)24-27)6-5-12(7-17)13-8-23-25(9-13)10-18(20,21)22/h2-4,7-9,27H,5-6,10H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyUEBUMEGYICYBBJ-KRWDZBQOSA-N
MW383.35 g/mol
LogP3.51
Rot. Bonds4

About (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide

(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide (PubChem CID 86303299) has the molecular formula C18H17F4N3O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide
PubChem CID86303299
Molecular FormulaC18H17F4N3O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide
SMILESCc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cnn(CC(F)(F)F)c2)CC1
InChIInChI=1S/C18H17F4N3O2/c1-11-14(3-2-4-15(11)19)17(16(26)24-27)6-5-12(7-17)13-8-23-25(9-13)10-18(20,21)22/h2-4,7-9,27H,5-6,10H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyUEBUMEGYICYBBJ-KRWDZBQOSA-N
XLogP3.51
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.51
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 (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide?
The IUPAC name of (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide (CID 86303299) is (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide.
What is the SMILES notation for (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide?
The canonical SMILES for (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide is Cc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cnn(CC(F)(F)F)c2)CC1.
What is the InChIKey of (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide?
The InChIKey is UEBUMEGYICYBBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17F4N3O2/c1-11-14(3-2-4-15(11)19)17(16(26)24-27)6-5-12(7-17)13-8-23-25(9-13)10-18(20,21)22/h2-4,7-9,27H,5-6,10H2,1H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide?
(1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide has a molecular weight of 383.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]cyclopent-2-ene-1-carboxamide is sourced from PubChem (CID 86303299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).