N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

C17H21F3N4S — CID 171998714

IUPACN-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(CN2CCCC(N(C)c3nccc(C(F)(F)F)n3)C2)s1
InChIInChI=1S/C17H21F3N4S/c1-12-5-6-14(25-12)11-24-9-3-4-13(10-24)23(2)16-21-8-7-15(22-16)17(18,19)20/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeySDBZMPOIIIFSCV-UHFFFAOYSA-N
MW370.44 g/mol
LogP3.97
Rot. Bonds4

About N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171998714) has the molecular formula C17H21F3N4S and a molecular weight of 370.44 g/mol. Its IUPAC name is N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171998714
Molecular FormulaC17H21F3N4S
Molecular Weight370.44 g/mol
Exact Mass370.14
IUPAC NameN-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(CN2CCCC(N(C)c3nccc(C(F)(F)F)n3)C2)s1
InChIInChI=1S/C17H21F3N4S/c1-12-5-6-14(25-12)11-24-9-3-4-13(10-24)23(2)16-21-8-7-15(22-16)17(18,19)20/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeySDBZMPOIIIFSCV-UHFFFAOYSA-N
XLogP3.97
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 171998714) is N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1ccc(CN2CCCC(N(C)c3nccc(C(F)(F)F)n3)C2)s1.
What is the InChIKey of N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SDBZMPOIIIFSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4S/c1-12-5-6-14(25-12)11-24-9-3-4-13(10-24)23(2)16-21-8-7-15(22-16)17(18,19)20/h5-8,13H,3-4,9-11H2,1-2H3.
What are the key properties of N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 370.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171998714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).