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

C24H19ClF4N2O3 — CID 90041885

IUPAC(1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)C=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC[C@@H]1C(=O)O
InChIInChI=1S/C24H19ClF4N2O3/c1-23(2)11-12(9-10-14(23)22(33)34)20-19-16(26)7-4-8-17(19)31(30-20)21(32)18-13(24(27,28)29)5-3-6-15(18)25/h3-8,11,14H,9-10H2,1-2H3,(H,33,34)/t14-/m1/s1
InChIKeyNLRMPVVVKMFYRF-CQSZACIVSA-N
MW494.87 g/mol
LogP6.44
Rot. Bonds3

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

(1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 90041885) has the molecular formula C24H19ClF4N2O3 and a molecular weight of 494.87 g/mol. Its IUPAC name is (1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID90041885
Molecular FormulaC24H19ClF4N2O3
Molecular Weight494.87 g/mol
Exact Mass494.10
IUPAC Name(1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)C=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC[C@@H]1C(=O)O
InChIInChI=1S/C24H19ClF4N2O3/c1-23(2)11-12(9-10-14(23)22(33)34)20-19-16(26)7-4-8-17(19)31(30-20)21(32)18-13(24(27,28)29)5-3-6-15(18)25/h3-8,11,14H,9-10H2,1-2H3,(H,33,34)/t14-/m1/s1
InChIKeyNLRMPVVVKMFYRF-CQSZACIVSA-N
XLogP6.44
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid (CID 90041885) is (1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid is CC1(C)C=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)CC[C@@H]1C(=O)O.
What is the InChIKey of (1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is NLRMPVVVKMFYRF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H19ClF4N2O3/c1-23(2)11-12(9-10-14(23)22(33)34)20-19-16(26)7-4-8-17(19)31(30-20)21(32)18-13(24(27,28)29)5-3-6-15(18)25/h3-8,11,14H,9-10H2,1-2H3,(H,33,34)/t14-/m1/s1.
What are the key properties of (1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 494.87 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2,2-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90041885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).