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

C23H33F3N4O3 — CID 53317526

IUPAC[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C23H33F3N4O3/c1-22(6-3-17(14-22)28-18-5-12-33-15-19(18)32-2)21(31)30-10-8-29(9-11-30)20-13-16(4-7-27-20)23(24,25)26/h4,7,13,17-19,28H,3,5-6,8-12,14-15H2,1-2H3/t17-,18+,19-,22+/m1/s1
InChIKeyXSLROEQGXQATTA-MOXWOTFGSA-N
MW470.54 g/mol
LogP2.70
Rot. Bonds5

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

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53317526) has the molecular formula C23H33F3N4O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53317526
Molecular FormulaC23H33F3N4O3
Molecular Weight470.54 g/mol
Exact Mass470.25
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C23H33F3N4O3/c1-22(6-3-17(14-22)28-18-5-12-33-15-19(18)32-2)21(31)30-10-8-29(9-11-30)20-13-16(4-7-27-20)23(24,25)26/h4,7,13,17-19,28H,3,5-6,8-12,14-15H2,1-2H3/t17-,18+,19-,22+/m1/s1
InChIKeyXSLROEQGXQATTA-MOXWOTFGSA-N
XLogP2.70
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[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-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53317526) is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is XSLROEQGXQATTA-MOXWOTFGSA-N. The full InChI is InChI=1S/C23H33F3N4O3/c1-22(6-3-17(14-22)28-18-5-12-33-15-19(18)32-2)21(31)30-10-8-29(9-11-30)20-13-16(4-7-27-20)23(24,25)26/h4,7,13,17-19,28H,3,5-6,8-12,14-15H2,1-2H3/t17-,18+,19-,22+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 470.54 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-methylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53317526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).