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

C22H16F4N6O3S — CID 126668959

IUPAC(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-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-n1ccnn1
InChIInChI=1S/C22H16F4N6O3S/c23-14-11-27-21(28-12-14)30-36(33,34)15-2-4-18-16(5-8-35-20(18)10-15)17-3-1-13(22(24,25)26)9-19(17)32-7-6-29-31-32/h1-4,6-7,9-12,16H,5,8H2,(H,27,28,30)/t16-/m1/s1
InChIKeyRWNBPEMDAHCYQR-MRXNPFEDSA-N
MW520.47 g/mol
LogP3.93
Rot. Bonds5

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

(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668959) has the molecular formula C22H16F4N6O3S and a molecular weight of 520.47 g/mol. Its IUPAC name is (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126668959
Molecular FormulaC22H16F4N6O3S
Molecular Weight520.47 g/mol
Exact Mass520.09
IUPAC Name(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-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-n1ccnn1
InChIInChI=1S/C22H16F4N6O3S/c23-14-11-27-21(28-12-14)30-36(33,34)15-2-4-18-16(5-8-35-20(18)10-15)17-3-1-13(22(24,25)26)9-19(17)32-7-6-29-31-32/h1-4,6-7,9-12,16H,5,8H2,(H,27,28,30)/t16-/m1/s1
InChIKeyRWNBPEMDAHCYQR-MRXNPFEDSA-N
XLogP3.93
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-N-(5-fluoropyrimidin-2-yl)-4-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 159071625
5-fluoro-N-[[4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]pyrimidin-2-amine
CID 126668965
4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184672
4-[2-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650172
(4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126669001
(4R)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668633
(4S)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 159408524
(4R)-N-(5-fluoro-2-pyridinyl)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668688
(4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 161066041
(4R)-4-[2-(5-fluoro-2-pyridinyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668927
(4R)-4-[2-(2-methyl-1,3-oxazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668897
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 142744232

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668959) is (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-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-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-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-n1ccnn1.
What is the InChIKey of (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is RWNBPEMDAHCYQR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H16F4N6O3S/c23-14-11-27-21(28-12-14)30-36(33,34)15-2-4-18-16(5-8-35-20(18)10-15)17-3-1-13(22(24,25)26)9-19(17)32-7-6-29-31-32/h1-4,6-7,9-12,16H,5,8H2,(H,27,28,30)/t16-/m1/s1.
What are the key properties of (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 520.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(5-fluoropyrimidin-2-yl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).