N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

C21H22F3N5 — CID 172893299

IUPACN-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(c1cc(C(F)(F)F)ncn1)C1CCCN(Cc2ccnc3ccccc23)C1
InChIInChI=1S/C21H22F3N5/c1-28(20-11-19(21(22,23)24)26-14-27-20)16-5-4-10-29(13-16)12-15-8-9-25-18-7-3-2-6-17(15)18/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3
InChIKeyGTLITWZCESIHHJ-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.14
Rot. Bonds4

About N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 172893299) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID172893299
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC NameN-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCN(c1cc(C(F)(F)F)ncn1)C1CCCN(Cc2ccnc3ccccc23)C1
InChIInChI=1S/C21H22F3N5/c1-28(20-11-19(21(22,23)24)26-14-27-20)16-5-4-10-29(13-16)12-15-8-9-25-18-7-3-2-6-17(15)18/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3
InChIKeyGTLITWZCESIHHJ-UHFFFAOYSA-N
XLogP4.14
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.14
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-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 172893299) is N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is CN(c1cc(C(F)(F)F)ncn1)C1CCCN(Cc2ccnc3ccccc23)C1.
What is the InChIKey of N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is GTLITWZCESIHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5/c1-28(20-11-19(21(22,23)24)26-14-27-20)16-5-4-10-29(13-16)12-15-8-9-25-18-7-3-2-6-17(15)18/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3.
What are the key properties of N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-methyl-N-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 401.44 g/mol, XLogP of 4.14, 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-(quinolin-4-ylmethyl)piperidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 172893299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).