[2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine

C20H26F3N5O2S — CID 118883455

IUPAC[2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine
SMILESCC(C)[C@@H]1CN(c2ccc(CN)c(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H26F3N5O2S/c1-13(2)16-12-27(15-5-4-14(11-24)17(10-15)31(3,29)30)8-9-28(16)19-25-7-6-18(26-19)20(21,22)23/h4-7,10,13,16H,8-9,11-12,24H2,1-3H3/t16-/m0/s1
InChIKeySYKOYQXWANTFOT-INIZCTEOSA-N
MW457.52 g/mol
LogP2.71
Rot. Bonds5

About [2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine

[2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine (PubChem CID 118883455) has the molecular formula C20H26F3N5O2S and a molecular weight of 457.52 g/mol. Its IUPAC name is [2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine
PubChem CID118883455
Molecular FormulaC20H26F3N5O2S
Molecular Weight457.52 g/mol
Exact Mass457.18
IUPAC Name[2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine
SMILESCC(C)[C@@H]1CN(c2ccc(CN)c(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C20H26F3N5O2S/c1-13(2)16-12-27(15-5-4-14(11-24)17(10-15)31(3,29)30)8-9-28(16)19-25-7-6-18(26-19)20(21,22)23/h4-7,10,13,16H,8-9,11-12,24H2,1-3H3/t16-/m0/s1
InChIKeySYKOYQXWANTFOT-INIZCTEOSA-N
XLogP2.71
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine?
The IUPAC name of [2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine (CID 118883455) is [2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine.
What is the SMILES notation for [2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine?
The canonical SMILES for [2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine is CC(C)[C@@H]1CN(c2ccc(CN)c(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of [2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine?
The InChIKey is SYKOYQXWANTFOT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26F3N5O2S/c1-13(2)16-12-27(15-5-4-14(11-24)17(10-15)31(3,29)30)8-9-28(16)19-25-7-6-18(26-19)20(21,22)23/h4-7,10,13,16H,8-9,11-12,24H2,1-3H3/t16-/m0/s1.
What are the key properties of [2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine?
[2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine has a molecular weight of 457.52 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfonyl-4-[(3R)-3-propan-2-yl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenyl]methanamine is sourced from PubChem (CID 118883455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).