[(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C27H39F3N4O2 — CID 23630215

IUPAC[(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIInChI=1S/C27H39F3N4O2/c1-18(2)26(8-6-22(15-26)32-24-19-4-3-5-20(24)17-36-16-19)25(35)34-12-10-33(11-13-34)23-14-21(7-9-31-23)27(28,29)30/h7,9,14,18-20,22,24,32H,3-6,8,10-13,15-17H2,1-2H3/t19?,20?,22-,24?,26+/m1/s1
InChIKeyFVSIYTJTQCCANT-LVVZLTOESA-N
MW508.63 g/mol
LogP4.35
Rot. Bonds5

About [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 23630215) has the molecular formula C27H39F3N4O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID23630215
Molecular FormulaC27H39F3N4O2
Molecular Weight508.63 g/mol
Exact Mass508.30
IUPAC Name[(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1
InChIInChI=1S/C27H39F3N4O2/c1-18(2)26(8-6-22(15-26)32-24-19-4-3-5-20(24)17-36-16-19)25(35)34-12-10-33(11-13-34)23-14-21(7-9-31-23)27(28,29)30/h7,9,14,18-20,22,24,32H,3-6,8,10-13,15-17H2,1-2H3/t19?,20?,22-,24?,26+/m1/s1
InChIKeyFVSIYTJTQCCANT-LVVZLTOESA-N
XLogP4.35
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 23630215) is [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2C3CCCC2COC3)C1.
What is the InChIKey of [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is FVSIYTJTQCCANT-LVVZLTOESA-N. The full InChI is InChI=1S/C27H39F3N4O2/c1-18(2)26(8-6-22(15-26)32-24-19-4-3-5-20(24)17-36-16-19)25(35)34-12-10-33(11-13-34)23-14-21(7-9-31-23)27(28,29)30/h7,9,14,18-20,22,24,32H,3-6,8,10-13,15-17H2,1-2H3/t19?,20?,22-,24?,26+/m1/s1.
What are the key properties of [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 508.63 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(3-oxabicyclo[3.3.1]nonan-9-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 23630215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).