4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

C21H22F3N5O3S — CID 57335490

IUPAC4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CN2CCOCC2)n1
InChIInChI=1S/C21H22F3N5O3S/c22-21(23,24)17-3-1-2-4-18(17)33(30,31)16-11-15(13-28-7-9-32-10-8-28)29(14-16)20-5-6-26-19(12-25)27-20/h1-6,15-16H,7-11,13-14H2/t15-,16+/m1/s1
InChIKeyBMJFSGHEKLNUBG-CVEARBPZSA-N
MW481.50 g/mol
LogP2.12
Rot. Bonds5

About 4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335490) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335490
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CN2CCOCC2)n1
InChIInChI=1S/C21H22F3N5O3S/c22-21(23,24)17-3-1-2-4-18(17)33(30,31)16-11-15(13-28-7-9-32-10-8-28)29(14-16)20-5-6-26-19(12-25)27-20/h1-6,15-16H,7-11,13-14H2/t15-,16+/m1/s1
InChIKeyBMJFSGHEKLNUBG-CVEARBPZSA-N
XLogP2.12
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335490) is 4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CN2CCOCC2)n1.
What is the InChIKey of 4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is BMJFSGHEKLNUBG-CVEARBPZSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c22-21(23,24)17-3-1-2-4-18(17)33(30,31)16-11-15(13-28-7-9-32-10-8-28)29(14-16)20-5-6-26-19(12-25)27-20/h1-6,15-16H,7-11,13-14H2/t15-,16+/m1/s1.
What are the key properties of 4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 481.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-2-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).