4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C20H21F3N6O3S2 — CID 135352039

IUPAC4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1
InChIInChI=1S/C20H21F3N6O3S2/c21-20(22,23)12-4-7-29(17(9-12)15-3-6-25-27-15)16-5-8-32-18-10-13(1-2-14(16)18)34(30,31)28-19-24-11-26-33-19/h1-3,6,10-12,16-17H,4-5,7-9H2,(H,25,27)(H,24,26,28)/t12-,16?,17+/m0/s1
InChIKeyKXPNRUMXPOGTES-QMEQOSATSA-N
MW514.56 g/mol
LogP3.90
Rot. Bonds5

About 4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135352039) has the molecular formula C20H21F3N6O3S2 and a molecular weight of 514.56 g/mol. Its IUPAC name is 4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID135352039
Molecular FormulaC20H21F3N6O3S2
Molecular Weight514.56 g/mol
Exact Mass514.11
IUPAC Name4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1
InChIInChI=1S/C20H21F3N6O3S2/c21-20(22,23)12-4-7-29(17(9-12)15-3-6-25-27-15)16-5-8-32-18-10-13(1-2-14(16)18)34(30,31)28-19-24-11-26-33-19/h1-3,6,10-12,16-17H,4-5,7-9H2,(H,25,27)(H,24,26,28)/t12-,16?,17+/m0/s1
InChIKeyKXPNRUMXPOGTES-QMEQOSATSA-N
XLogP3.90
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of 4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135352039) is 4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for 4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for 4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccn[nH]1.
What is the InChIKey of 4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is KXPNRUMXPOGTES-QMEQOSATSA-N. The full InChI is InChI=1S/C20H21F3N6O3S2/c21-20(22,23)12-4-7-29(17(9-12)15-3-6-25-27-15)16-5-8-32-18-10-13(1-2-14(16)18)34(30,31)28-19-24-11-26-33-19/h1-3,6,10-12,16-17H,4-5,7-9H2,(H,25,27)(H,24,26,28)/t12-,16?,17+/m0/s1.
What are the key properties of 4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 514.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)piperidin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135352039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).