(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid

C22H18ClF4N3O3 — CID 90040553

IUPAC(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid
SMILESC[C@@H]1CN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC[C@H]1C(=O)O
InChIInChI=1S/C22H18ClF4N3O3/c1-11-10-29(9-8-12(11)21(32)33)19-18-15(24)6-3-7-16(18)30(28-19)20(31)17-13(22(25,26)27)4-2-5-14(17)23/h2-7,11-12H,8-10H2,1H3,(H,32,33)/t11-,12-/m1/s1
InChIKeyLIZJFFYWVWGLIQ-VXGBXAGGSA-N
MW483.85 g/mol
LogP5.08
Rot. Bonds3

About (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid

(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 90040553) has the molecular formula C22H18ClF4N3O3 and a molecular weight of 483.85 g/mol. Its IUPAC name is (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid
PubChem CID90040553
Molecular FormulaC22H18ClF4N3O3
Molecular Weight483.85 g/mol
Exact Mass483.10
IUPAC Name(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid
SMILESC[C@@H]1CN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC[C@H]1C(=O)O
InChIInChI=1S/C22H18ClF4N3O3/c1-11-10-29(9-8-12(11)21(32)33)19-18-15(24)6-3-7-16(18)30(28-19)20(31)17-13(22(25,26)27)4-2-5-14(17)23/h2-7,11-12H,8-10H2,1H3,(H,32,33)/t11-,12-/m1/s1
InChIKeyLIZJFFYWVWGLIQ-VXGBXAGGSA-N
XLogP5.08
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid (CID 90040553) is (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid is C[C@@H]1CN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is LIZJFFYWVWGLIQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C22H18ClF4N3O3/c1-11-10-29(9-8-12(11)21(32)33)19-18-15(24)6-3-7-16(18)30(28-19)20(31)17-13(22(25,26)27)4-2-5-14(17)23/h2-7,11-12H,8-10H2,1H3,(H,32,33)/t11-,12-/m1/s1.
What are the key properties of (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid?
(3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 483.85 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 90040553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).