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

C22H17F3N6O3S — CID 126668960

IUPAC(4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1
InChIInChI=1S/C22H17F3N6O3S/c23-22(24,25)14-1-3-17(19(11-14)31-9-8-28-30-31)16-6-10-34-20-12-15(2-4-18(16)20)35(32,33)29-21-5-7-26-13-27-21/h1-5,7-9,11-13,16H,6,10H2,(H,26,27,29)/t16-/m1/s1
InChIKeyDJHZXMRGQMOADC-MRXNPFEDSA-N
MW502.48 g/mol
LogP3.79
Rot. Bonds5

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

(4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668960) has the molecular formula C22H17F3N6O3S and a molecular weight of 502.48 g/mol. Its IUPAC name is (4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668960
Molecular FormulaC22H17F3N6O3S
Molecular Weight502.48 g/mol
Exact Mass502.10
IUPAC Name(4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1
InChIInChI=1S/C22H17F3N6O3S/c23-22(24,25)14-1-3-17(19(11-14)31-9-8-28-30-31)16-6-10-34-20-12-15(2-4-18(16)20)35(32,33)29-21-5-7-26-13-27-21/h1-5,7-9,11-13,16H,6,10H2,(H,26,27,29)/t16-/m1/s1
InChIKeyDJHZXMRGQMOADC-MRXNPFEDSA-N
XLogP3.79
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668960) is (4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ccncn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1.
What is the InChIKey of (4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is DJHZXMRGQMOADC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H17F3N6O3S/c23-22(24,25)14-1-3-17(19(11-14)31-9-8-28-30-31)16-6-10-34-20-12-15(2-4-18(16)20)35(32,33)29-21-5-7-26-13-27-21/h1-5,7-9,11-13,16H,6,10H2,(H,26,27,29)/t16-/m1/s1.
What are the key properties of (4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 502.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-pyrimidin-4-yl-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).