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

C16H17ClF6N6 — CID 175444742

IUPAC2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cc(C(F)(F)F)nc1N1CCC(CNc2nc(Cl)ncc2C(F)(F)F)CC1
InChIInChI=1S/C16H17ClF6N6/c1-28-8-11(16(21,22)23)26-14(28)29-4-2-9(3-5-29)6-24-12-10(15(18,19)20)7-25-13(17)27-12/h7-9H,2-6H2,1H3,(H,24,25,27)
InChIKeyQZHVMAGTYCXFND-UHFFFAOYSA-N
MW442.80 g/mol
LogP4.23
Rot. Bonds4

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

2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 175444742) has the molecular formula C16H17ClF6N6 and a molecular weight of 442.80 g/mol. Its IUPAC name is 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID175444742
Molecular FormulaC16H17ClF6N6
Molecular Weight442.80 g/mol
Exact Mass442.11
IUPAC Name2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cc(C(F)(F)F)nc1N1CCC(CNc2nc(Cl)ncc2C(F)(F)F)CC1
InChIInChI=1S/C16H17ClF6N6/c1-28-8-11(16(21,22)23)26-14(28)29-4-2-9(3-5-29)6-24-12-10(15(18,19)20)7-25-13(17)27-12/h7-9H,2-6H2,1H3,(H,24,25,27)
InChIKeyQZHVMAGTYCXFND-UHFFFAOYSA-N
XLogP4.23
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine (CID 175444742) is 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine is Cn1cc(C(F)(F)F)nc1N1CCC(CNc2nc(Cl)ncc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is QZHVMAGTYCXFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF6N6/c1-28-8-11(16(21,22)23)26-14(28)29-4-2-9(3-5-29)6-24-12-10(15(18,19)20)7-25-13(17)27-12/h7-9H,2-6H2,1H3,(H,24,25,27).
What are the key properties of 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 442.80 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 175444742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).