5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid

C25H24F3NO4S — CID 175262415

IUPAC5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESC=CC(N1CC=C(c2ccc(C(F)(F)F)cc2)CC1)S(=O)(=O)c1ccc2c(c1)CC(C(=O)O)C2
InChIInChI=1S/C25H24F3NO4S/c1-2-23(34(32,33)22-8-5-18-13-20(24(30)31)14-19(18)15-22)29-11-9-17(10-12-29)16-3-6-21(7-4-16)25(26,27)28/h2-9,15,20,23H,1,10-14H2,(H,30,31)
InChIKeyHHVMVWPGYYWXOP-UHFFFAOYSA-N
MW491.53 g/mol
LogP4.58
Rot. Bonds6

About 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid

5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 175262415) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID175262415
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESC=CC(N1CC=C(c2ccc(C(F)(F)F)cc2)CC1)S(=O)(=O)c1ccc2c(c1)CC(C(=O)O)C2
InChIInChI=1S/C25H24F3NO4S/c1-2-23(34(32,33)22-8-5-18-13-20(24(30)31)14-19(18)15-22)29-11-9-17(10-12-29)16-3-6-21(7-4-16)25(26,27)28/h2-9,15,20,23H,1,10-14H2,(H,30,31)
InChIKeyHHVMVWPGYYWXOP-UHFFFAOYSA-N
XLogP4.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid (CID 175262415) is 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid is C=CC(N1CC=C(c2ccc(C(F)(F)F)cc2)CC1)S(=O)(=O)c1ccc2c(c1)CC(C(=O)O)C2.
What is the InChIKey of 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is HHVMVWPGYYWXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-2-23(34(32,33)22-8-5-18-13-20(24(30)31)14-19(18)15-22)29-11-9-17(10-12-29)16-3-6-21(7-4-16)25(26,27)28/h2-9,15,20,23H,1,10-14H2,(H,30,31).
What are the key properties of 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 491.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-enylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 175262415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).