[(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C19H27F3N4O2 — CID 68597259

IUPAC[(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)(O)[C@@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@H](N)C1
InChIInChI=1S/C19H27F3N4O2/c1-17(2,28)18(5-3-14(23)12-18)16(27)26-9-7-25(8-10-26)15-11-13(4-6-24-15)19(20,21)22/h4,6,11,14,28H,3,5,7-10,12,23H2,1-2H3/t14-,18-/m0/s1
InChIKeyKUHZEHMWQJAXTI-KSSFIOAISA-N
MW400.45 g/mol
LogP2.02
Rot. Bonds3

About [(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 68597259) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is [(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID68597259
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name[(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)(O)[C@@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@H](N)C1
InChIInChI=1S/C19H27F3N4O2/c1-17(2,28)18(5-3-14(23)12-18)16(27)26-9-7-25(8-10-26)15-11-13(4-6-24-15)19(20,21)22/h4,6,11,14,28H,3,5,7-10,12,23H2,1-2H3/t14-,18-/m0/s1
InChIKeyKUHZEHMWQJAXTI-KSSFIOAISA-N
XLogP2.02
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 68597259) is [(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)(O)[C@@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@H](N)C1.
What is the InChIKey of [(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is KUHZEHMWQJAXTI-KSSFIOAISA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-17(2,28)18(5-3-14(23)12-18)16(27)26-9-7-25(8-10-26)15-11-13(4-6-24-15)19(20,21)22/h4,6,11,14,28H,3,5,7-10,12,23H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of [(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 400.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-amino-1-(2-hydroxypropan-2-yl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 68597259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).