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

C17H20F3N5 — CID 172881633

IUPACN-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cncc(CN2CCCC(Nc3nccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C17H20F3N5/c1-12-7-13(9-21-8-12)10-25-6-2-3-14(11-25)23-16-22-5-4-15(24-16)17(18,19)20/h4-5,7-9,14H,2-3,6,10-11H2,1H3,(H,22,23,24)
InChIKeyKGWLTLQTTMEMRA-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.28
Rot. Bonds4

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

N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 172881633) has the molecular formula C17H20F3N5 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID172881633
Molecular FormulaC17H20F3N5
Molecular Weight351.38 g/mol
Exact Mass351.17
IUPAC NameN-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cncc(CN2CCCC(Nc3nccc(C(F)(F)F)n3)C2)c1
InChIInChI=1S/C17H20F3N5/c1-12-7-13(9-21-8-12)10-25-6-2-3-14(11-25)23-16-22-5-4-15(24-16)17(18,19)20/h4-5,7-9,14H,2-3,6,10-11H2,1H3,(H,22,23,24)
InChIKeyKGWLTLQTTMEMRA-UHFFFAOYSA-N
XLogP3.28
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 172881633) is N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cncc(CN2CCCC(Nc3nccc(C(F)(F)F)n3)C2)c1.
What is the InChIKey of N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KGWLTLQTTMEMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5/c1-12-7-13(9-21-8-12)10-25-6-2-3-14(11-25)23-16-22-5-4-15(24-16)17(18,19)20/h4-5,7-9,14H,2-3,6,10-11H2,1H3,(H,22,23,24).
What are the key properties of N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 351.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 172881633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).