cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C16H20F3N3O3 — CID 122066436

IUPACcis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H20F3N3O3/c1-15(2)11(12(15)14(24)25)13(23)21-6-3-9(4-7-21)22-8-5-10(20-22)16(17,18)19/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,24,25)/t11-,12+/m1/s1
InChIKeyAEQOJGMGCYCIKT-NEPJUHHUSA-N
MW359.35 g/mol
LogP2.42
Rot. Bonds3

About cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 122066436) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID122066436
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H20F3N3O3/c1-15(2)11(12(15)14(24)25)13(23)21-6-3-9(4-7-21)22-8-5-10(20-22)16(17,18)19/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,24,25)/t11-,12+/m1/s1
InChIKeyAEQOJGMGCYCIKT-NEPJUHHUSA-N
XLogP2.42
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 122066436) is cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is AEQOJGMGCYCIKT-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-15(2)11(12(15)14(24)25)13(23)21-6-3-9(4-7-21)22-8-5-10(20-22)16(17,18)19/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,24,25)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 359.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).