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

C28H36F3N5O3 — CID 53322813

IUPAC[(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](Cc2cccnc2)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C28H36F3N5O3/c1-38-24-19-39-14-6-23(24)34-22-4-7-27(17-22,16-20-3-2-8-32-18-20)26(37)36-12-10-35(11-13-36)25-15-21(5-9-33-25)28(29,30)31/h2-3,5,8-9,15,18,22-24,34H,4,6-7,10-14,16-17,19H2,1H3/t22-,23+,24-,27-/m1/s1
InChIKeyLRJCEOAAYQUMHN-JPYYHWIRSA-N
MW547.62 g/mol
LogP3.32
Rot. Bonds7

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

[(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53322813) has the molecular formula C28H36F3N5O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53322813
Molecular FormulaC28H36F3N5O3
Molecular Weight547.62 g/mol
Exact Mass547.28
IUPAC Name[(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](Cc2cccnc2)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C28H36F3N5O3/c1-38-24-19-39-14-6-23(24)34-22-4-7-27(17-22,16-20-3-2-8-32-18-20)26(37)36-12-10-35(11-13-36)25-15-21(5-9-33-25)28(29,30)31/h2-3,5,8-9,15,18,22-24,34H,4,6-7,10-14,16-17,19H2,1H3/t22-,23+,24-,27-/m1/s1
InChIKeyLRJCEOAAYQUMHN-JPYYHWIRSA-N
XLogP3.32
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53322813) is [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](Cc2cccnc2)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1.
What is the InChIKey of [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is LRJCEOAAYQUMHN-JPYYHWIRSA-N. The full InChI is InChI=1S/C28H36F3N5O3/c1-38-24-19-39-14-6-23(24)34-22-4-7-27(17-22,16-20-3-2-8-32-18-20)26(37)36-12-10-35(11-13-36)25-15-21(5-9-33-25)28(29,30)31/h2-3,5,8-9,15,18,22-24,34H,4,6-7,10-14,16-17,19H2,1H3/t22-,23+,24-,27-/m1/s1.
What are the key properties of [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 547.62 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(pyridin-3-ylmethyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53322813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).