1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

C26H22F3N3O4S2 — CID 129194554

IUPAC1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESCc1ncc(-c2ccc(C[C@H]3COc4cc(-c5ccccc5NS(=O)(=O)C(F)(F)F)ccc4[C@@H]3O)nc2)s1
InChIInChI=1S/C26H22F3N3O4S2/c1-15-30-13-24(37-15)17-6-8-19(31-12-17)10-18-14-36-23-11-16(7-9-21(23)25(18)33)20-4-2-3-5-22(20)32-38(34,35)26(27,28)29/h2-9,11-13,18,25,32-33H,10,14H2,1H3/t18-,25+/m0/s1
InChIKeyCHGQJTKFALOZIR-AVRWGWEMSA-N
MW561.61 g/mol
LogP5.73
Rot. Bonds6

About 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 129194554) has the molecular formula C26H22F3N3O4S2 and a molecular weight of 561.61 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
PubChem CID129194554
Molecular FormulaC26H22F3N3O4S2
Molecular Weight561.61 g/mol
Exact Mass561.10
IUPAC Name1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESCc1ncc(-c2ccc(C[C@H]3COc4cc(-c5ccccc5NS(=O)(=O)C(F)(F)F)ccc4[C@@H]3O)nc2)s1
InChIInChI=1S/C26H22F3N3O4S2/c1-15-30-13-24(37-15)17-6-8-19(31-12-17)10-18-14-36-23-11-16(7-9-21(23)25(18)33)20-4-2-3-5-22(20)32-38(34,35)26(27,28)29/h2-9,11-13,18,25,32-33H,10,14H2,1H3/t18-,25+/m0/s1
InChIKeyCHGQJTKFALOZIR-AVRWGWEMSA-N
XLogP5.73
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 129194554) is 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is Cc1ncc(-c2ccc(C[C@H]3COc4cc(-c5ccccc5NS(=O)(=O)C(F)(F)F)ccc4[C@@H]3O)nc2)s1.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The InChIKey is CHGQJTKFALOZIR-AVRWGWEMSA-N. The full InChI is InChI=1S/C26H22F3N3O4S2/c1-15-30-13-24(37-15)17-6-8-19(31-12-17)10-18-14-36-23-11-16(7-9-21(23)25(18)33)20-4-2-3-5-22(20)32-38(34,35)26(27,28)29/h2-9,11-13,18,25,32-33H,10,14H2,1H3/t18-,25+/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 561.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 129194554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).