trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid

C18H21F2N3O2 — CID 167787247

IUPACtrans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](NCc2cn[nH]c2-c2ccccc2)C(F)(F)CC1
InChIInChI=1S/C18H21F2N3O2/c19-18(20)9-8-13(17(24)25)6-7-15(18)21-10-14-11-22-23-16(14)12-4-2-1-3-5-12/h1-5,11,13,15,21H,6-10H2,(H,22,23)(H,24,25)/t13-,15-/m1/s1
InChIKeyZUUQDXKZPUETSI-UKRRQHHQSA-N
MW349.38 g/mol
LogP3.44
Rot. Bonds5

About trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid

trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid (PubChem CID 167787247) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid
PubChem CID167787247
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Nametrans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](NCc2cn[nH]c2-c2ccccc2)C(F)(F)CC1
InChIInChI=1S/C18H21F2N3O2/c19-18(20)9-8-13(17(24)25)6-7-15(18)21-10-14-11-22-23-16(14)12-4-2-1-3-5-12/h1-5,11,13,15,21H,6-10H2,(H,22,23)(H,24,25)/t13-,15-/m1/s1
InChIKeyZUUQDXKZPUETSI-UKRRQHHQSA-N
XLogP3.44
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid (CID 167787247) is trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](NCc2cn[nH]c2-c2ccccc2)C(F)(F)CC1.
What is the InChIKey of trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid?
The InChIKey is ZUUQDXKZPUETSI-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c19-18(20)9-8-13(17(24)25)6-7-15(18)21-10-14-11-22-23-16(14)12-4-2-1-3-5-12/h1-5,11,13,15,21H,6-10H2,(H,22,23)(H,24,25)/t13-,15-/m1/s1.
What are the key properties of trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid?
trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,5R)-4,4-difluoro-5-[(5-phenyl-1H-pyrazol-4-yl)methylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 167787247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).