(4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C23H22F4N4O3S2 — CID 155148346

IUPAC(4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CCC(C(F)(F)F)C[C@H]1c1cccnc1)CCO2
InChIInChI=1S/C23H22F4N4O3S2/c24-17-11-16-18(4-8-34-20(16)12-21(17)36(32,33)30-22-29-6-9-35-22)31-7-3-15(23(25,26)27)10-19(31)14-2-1-5-28-13-14/h1-2,5-6,9,11-13,15,18-19H,3-4,7-8,10H2,(H,29,30)/t15?,18-,19-/m0/s1
InChIKeySKNMYBSLGKVMDQ-IROOXBOJSA-N
MW542.58 g/mol
LogP5.32
Rot. Bonds5

About (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 155148346) has the molecular formula C23H22F4N4O3S2 and a molecular weight of 542.58 g/mol. Its IUPAC name is (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID155148346
Molecular FormulaC23H22F4N4O3S2
Molecular Weight542.58 g/mol
Exact Mass542.11
IUPAC Name(4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CCC(C(F)(F)F)C[C@H]1c1cccnc1)CCO2
InChIInChI=1S/C23H22F4N4O3S2/c24-17-11-16-18(4-8-34-20(16)12-21(17)36(32,33)30-22-29-6-9-35-22)31-7-3-15(23(25,26)27)10-19(31)14-2-1-5-28-13-14/h1-2,5-6,9,11-13,15,18-19H,3-4,7-8,10H2,(H,29,30)/t15?,18-,19-/m0/s1
InChIKeySKNMYBSLGKVMDQ-IROOXBOJSA-N
XLogP5.32
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 155148346) is (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1nccs1)c1cc2c(cc1F)[C@@H](N1CCC(C(F)(F)F)C[C@H]1c1cccnc1)CCO2.
What is the InChIKey of (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is SKNMYBSLGKVMDQ-IROOXBOJSA-N. The full InChI is InChI=1S/C23H22F4N4O3S2/c24-17-11-16-18(4-8-34-20(16)12-21(17)36(32,33)30-22-29-6-9-35-22)31-7-3-15(23(25,26)27)10-19(31)14-2-1-5-28-13-14/h1-2,5-6,9,11-13,15,18-19H,3-4,7-8,10H2,(H,29,30)/t15?,18-,19-/m0/s1.
What are the key properties of (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 542.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-4-[(2S)-2-pyridin-3-yl-4-(trifluoromethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 155148346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).