N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

C22H34F5N5 — CID 177059870

IUPACN-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCC1(CC)CCCN(c2cc(N(C)CC3CNCCC3(F)F)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C22H34F5N5/c1-4-7-20(5-2)8-6-11-32(15-20)18-12-17(29-19(30-18)22(25,26)27)31(3)14-16-13-28-10-9-21(16,23)24/h12,16,28H,4-11,13-15H2,1-3H3
InChIKeyJFVFEAVJFKICEA-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.97
Rot. Bonds7

About N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 177059870) has the molecular formula C22H34F5N5 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID177059870
Molecular FormulaC22H34F5N5
Molecular Weight463.54 g/mol
Exact Mass463.27
IUPAC NameN-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCC1(CC)CCCN(c2cc(N(C)CC3CNCCC3(F)F)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C22H34F5N5/c1-4-7-20(5-2)8-6-11-32(15-20)18-12-17(29-19(30-18)22(25,26)27)31(3)14-16-13-28-10-9-21(16,23)24/h12,16,28H,4-11,13-15H2,1-3H3
InChIKeyJFVFEAVJFKICEA-UHFFFAOYSA-N
XLogP4.97
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 177059870) is N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine is CCCC1(CC)CCCN(c2cc(N(C)CC3CNCCC3(F)F)nc(C(F)(F)F)n2)C1.
What is the InChIKey of N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is JFVFEAVJFKICEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F5N5/c1-4-7-20(5-2)8-6-11-32(15-20)18-12-17(29-19(30-18)22(25,26)27)31(3)14-16-13-28-10-9-21(16,23)24/h12,16,28H,4-11,13-15H2,1-3H3.
What are the key properties of N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 463.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluoropiperidin-3-yl)methyl]-6-(3-ethyl-3-propylpiperidin-1-yl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 177059870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).