(3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid

C22H22F4N2O4S — CID 69070509

IUPAC(3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCC1CN(S(=O)(=O)[C@H]2CC(C(=O)O)c3ccccc32)CCN1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H22F4N2O4S/c1-13-12-27(8-9-28(13)14-6-7-18(19(23)10-14)22(24,25)26)33(31,32)20-11-17(21(29)30)15-4-2-3-5-16(15)20/h2-7,10,13,17,20H,8-9,11-12H2,1H3,(H,29,30)/t13?,17?,20-/m0/s1
InChIKeyDKYKMHWZRJHXNE-JLICYHETSA-N
MW486.49 g/mol
LogP4.00
Rot. Bonds4

About (3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid

(3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 69070509) has the molecular formula C22H22F4N2O4S and a molecular weight of 486.49 g/mol. Its IUPAC name is (3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID69070509
Molecular FormulaC22H22F4N2O4S
Molecular Weight486.49 g/mol
Exact Mass486.12
IUPAC Name(3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCC1CN(S(=O)(=O)[C@H]2CC(C(=O)O)c3ccccc32)CCN1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H22F4N2O4S/c1-13-12-27(8-9-28(13)14-6-7-18(19(23)10-14)22(24,25)26)33(31,32)20-11-17(21(29)30)15-4-2-3-5-16(15)20/h2-7,10,13,17,20H,8-9,11-12H2,1H3,(H,29,30)/t13?,17?,20-/m0/s1
InChIKeyDKYKMHWZRJHXNE-JLICYHETSA-N
XLogP4.00
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid (CID 69070509) is (3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is CC1CN(S(=O)(=O)[C@H]2CC(C(=O)O)c3ccccc32)CCN1c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is DKYKMHWZRJHXNE-JLICYHETSA-N. The full InChI is InChI=1S/C22H22F4N2O4S/c1-13-12-27(8-9-28(13)14-6-7-18(19(23)10-14)22(24,25)26)33(31,32)20-11-17(21(29)30)15-4-2-3-5-16(15)20/h2-7,10,13,17,20H,8-9,11-12H2,1H3,(H,29,30)/t13?,17?,20-/m0/s1.
What are the key properties of (3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid?
(3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 69070509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).