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

C25H19F4N3O4S2 — CID 129188597

IUPAC1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccc(-c3cncs3)cn1)[C@@H]2O)C(F)(F)F
InChIInChI=1S/C25H19F4N3O4S2/c26-17-3-6-21(32-38(34,35)25(27,28)29)20(9-17)14-2-5-19-22(8-14)36-12-16(24(19)33)7-18-4-1-15(10-31-18)23-11-30-13-37-23/h1-6,8-11,13,16,24,32-33H,7,12H2/t16-,24+/m1/s1
InChIKeyHAUJJCMYBHQMEA-GYCJOSAFSA-N
MW565.57 g/mol
LogP5.56
Rot. Bonds6

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

1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 129188597) has the molecular formula C25H19F4N3O4S2 and a molecular weight of 565.57 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(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-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
PubChem CID129188597
Molecular FormulaC25H19F4N3O4S2
Molecular Weight565.57 g/mol
Exact Mass565.08
IUPAC Name1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccc(-c3cncs3)cn1)[C@@H]2O)C(F)(F)F
InChIInChI=1S/C25H19F4N3O4S2/c26-17-3-6-21(32-38(34,35)25(27,28)29)20(9-17)14-2-5-19-22(8-14)36-12-16(24(19)33)7-18-4-1-15(10-31-18)23-11-30-13-37-23/h1-6,8-11,13,16,24,32-33H,7,12H2/t16-,24+/m1/s1
InChIKeyHAUJJCMYBHQMEA-GYCJOSAFSA-N
XLogP5.56
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

CID 129188510
CID 129188510
CID 129203412
CID 129203412
CID 129203540
CID 129203540
CID 129203541
CID 129203541
CID 129203551
CID 129203551
CID 129203554
CID 129203554
CID 129203556
CID 129203556
CID 129203657
CID 129203657
CID 21849714
CID 21849714
CID 53727733
CID 53727733
CID 54212238
CID 54212238
CID 57234827
CID 57234827

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(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-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 129188597) is 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(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-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(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-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is O=S(=O)(Nc1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccc(-c3cncs3)cn1)[C@@H]2O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The InChIKey is HAUJJCMYBHQMEA-GYCJOSAFSA-N. The full InChI is InChI=1S/C25H19F4N3O4S2/c26-17-3-6-21(32-38(34,35)25(27,28)29)20(9-17)14-2-5-19-22(8-14)36-12-16(24(19)33)7-18-4-1-15(10-31-18)23-11-30-13-37-23/h1-6,8-11,13,16,24,32-33H,7,12H2/t16-,24+/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 565.57 g/mol, XLogP of 5.56, 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-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 129188597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).