4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine

C22H34F3N5 — CID 66904547

IUPAC4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)C1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C22H34F3N5/c23-22(24,25)17-7-9-19(10-8-17)30-15-5-6-18(16-30)27-21-26-12-11-20(28-21)29-13-3-1-2-4-14-29/h11-12,17-19H,1-10,13-16H2,(H,26,27,28)
InChIKeyLIGIYNBMMRVHCL-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.85
Rot. Bonds4

About 4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine (PubChem CID 66904547) has the molecular formula C22H34F3N5 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine
PubChem CID66904547
Molecular FormulaC22H34F3N5
Molecular Weight425.54 g/mol
Exact Mass425.28
IUPAC Name4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)C1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C22H34F3N5/c23-22(24,25)17-7-9-19(10-8-17)30-15-5-6-18(16-30)27-21-26-12-11-20(28-21)29-13-3-1-2-4-14-29/h11-12,17-19H,1-10,13-16H2,(H,26,27,28)
InChIKeyLIGIYNBMMRVHCL-UHFFFAOYSA-N
XLogP4.85
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine (CID 66904547) is 4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine is FC(F)(F)C1CCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is LIGIYNBMMRVHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5/c23-22(24,25)17-7-9-19(10-8-17)30-15-5-6-18(16-30)27-21-26-12-11-20(28-21)29-13-3-1-2-4-14-29/h11-12,17-19H,1-10,13-16H2,(H,26,27,28).
What are the key properties of 4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 425.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).