(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide

C23H16F4N4O3S2 — CID 126668604

IUPAC(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1nccs1
InChIInChI=1S/C23H16F4N4O3S2/c24-14-11-29-22(30-12-14)31-36(32,33)15-2-4-18-17(5-7-34-20(18)10-15)16-3-1-13(23(25,26)27)9-19(16)21-28-6-8-35-21/h1-4,6,8-12,17H,5,7H2,(H,29,30,31)/t17-/m1/s1
InChIKeyVZXRKGUEJHGCBI-QGZVFWFLSA-N
MW536.53 g/mol
LogP5.47
Rot. Bonds5

About (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668604) has the molecular formula C23H16F4N4O3S2 and a molecular weight of 536.53 g/mol. Its IUPAC name is (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668604
Molecular FormulaC23H16F4N4O3S2
Molecular Weight536.53 g/mol
Exact Mass536.06
IUPAC Name(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1nccs1
InChIInChI=1S/C23H16F4N4O3S2/c24-14-11-29-22(30-12-14)31-36(32,33)15-2-4-18-17(5-7-34-20(18)10-15)16-3-1-13(23(25,26)27)9-19(16)21-28-6-8-35-21/h1-4,6,8-12,17H,5,7H2,(H,29,30,31)/t17-/m1/s1
InChIKeyVZXRKGUEJHGCBI-QGZVFWFLSA-N
XLogP5.47
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668604) is (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1nccs1.
What is the InChIKey of (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is VZXRKGUEJHGCBI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H16F4N4O3S2/c24-14-11-29-22(30-12-14)31-36(32,33)15-2-4-18-17(5-7-34-20(18)10-15)16-3-1-13(23(25,26)27)9-19(16)21-28-6-8-35-21/h1-4,6,8-12,17H,5,7H2,(H,29,30,31)/t17-/m1/s1.
What are the key properties of (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 536.53 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).