[(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone

C25H39F3N5O2+ — CID 143492775

IUPAC[(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone
SMILESCC(N[C@@H]1CC[C@@](C(=O)N2CCN(c3nc(C(F)(F)F)cc[nH+]3)CC2)(C(C)C)C1)C1CCOCC1
InChIInChI=1S/C25H38F3N5O2/c1-17(2)24(8-4-20(16-24)30-18(3)19-6-14-35-15-7-19)22(34)32-10-12-33(13-11-32)23-29-9-5-21(31-23)25(26,27)28/h5,9,17-20,30H,4,6-8,10-16H2,1-3H3/p+1/t18?,20-,24+/m1/s1
InChIKeyIOZZQHKWYGVNEG-BTNBVRMJSA-O
MW498.61 g/mol
LogP3.16
Rot. Bonds6

About [(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone

[(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone (PubChem CID 143492775) has the molecular formula C25H39F3N5O2+ and a molecular weight of 498.61 g/mol. Its IUPAC name is [(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone
PubChem CID143492775
Molecular FormulaC25H39F3N5O2+
Molecular Weight498.61 g/mol
Exact Mass498.31
IUPAC Name[(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone
SMILESCC(N[C@@H]1CC[C@@](C(=O)N2CCN(c3nc(C(F)(F)F)cc[nH+]3)CC2)(C(C)C)C1)C1CCOCC1
InChIInChI=1S/C25H38F3N5O2/c1-17(2)24(8-4-20(16-24)30-18(3)19-6-14-35-15-7-19)22(34)32-10-12-33(13-11-32)23-29-9-5-21(31-23)25(26,27)28/h5,9,17-20,30H,4,6-8,10-16H2,1-3H3/p+1/t18?,20-,24+/m1/s1
InChIKeyIOZZQHKWYGVNEG-BTNBVRMJSA-O
XLogP3.16
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone (CID 143492775) is [(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone is CC(N[C@@H]1CC[C@@](C(=O)N2CCN(c3nc(C(F)(F)F)cc[nH+]3)CC2)(C(C)C)C1)C1CCOCC1.
What is the InChIKey of [(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone?
The InChIKey is IOZZQHKWYGVNEG-BTNBVRMJSA-O. The full InChI is InChI=1S/C25H38F3N5O2/c1-17(2)24(8-4-20(16-24)30-18(3)19-6-14-35-15-7-19)22(34)32-10-12-33(13-11-32)23-29-9-5-21(31-23)25(26,27)28/h5,9,17-20,30H,4,6-8,10-16H2,1-3H3/p+1/t18?,20-,24+/m1/s1.
What are the key properties of [(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone?
[(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone has a molecular weight of 498.61 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[1-(oxan-4-yl)ethylamino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-1-ium-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 143492775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).