(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine

C20H18ClF3N4O2S — CID 51037447

IUPAC(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc([C@@H](N)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C20H18ClF3N4O2S/c1-31(29,30)14-5-2-12(3-6-14)17(25)10-26-19-9-18(27-11-28-19)13-4-7-15(16(21)8-13)20(22,23)24/h2-9,11,17H,10,25H2,1H3,(H,26,27,28)/t17-/m0/s1
InChIKeyWOQWCNJROQWYRO-KRWDZBQOSA-N
MW470.90 g/mol
LogP4.33
Rot. Bonds6

About (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine

(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine (PubChem CID 51037447) has the molecular formula C20H18ClF3N4O2S and a molecular weight of 470.90 g/mol. Its IUPAC name is (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine
PubChem CID51037447
Molecular FormulaC20H18ClF3N4O2S
Molecular Weight470.90 g/mol
Exact Mass470.08
IUPAC Name(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc([C@@H](N)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C20H18ClF3N4O2S/c1-31(29,30)14-5-2-12(3-6-14)17(25)10-26-19-9-18(27-11-28-19)13-4-7-15(16(21)8-13)20(22,23)24/h2-9,11,17H,10,25H2,1H3,(H,26,27,28)/t17-/m0/s1
InChIKeyWOQWCNJROQWYRO-KRWDZBQOSA-N
XLogP4.33
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.90
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine?
The IUPAC name of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine (CID 51037447) is (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine?
The canonical SMILES for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine is CS(=O)(=O)c1ccc([C@@H](N)CNc2cc(-c3ccc(C(F)(F)F)c(Cl)c3)ncn2)cc1.
What is the InChIKey of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine?
The InChIKey is WOQWCNJROQWYRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S/c1-31(29,30)14-5-2-12(3-6-14)17(25)10-26-19-9-18(27-11-28-19)13-4-7-15(16(21)8-13)20(22,23)24/h2-9,11,17H,10,25H2,1H3,(H,26,27,28)/t17-/m0/s1.
What are the key properties of (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine?
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine has a molecular weight of 470.90 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 51037447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).