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

C26H39F3N4O3 — CID 53320171

IUPAC[(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2-methylpropyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(C)C)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C26H39F3N4O3/c1-18(2)15-25(7-4-20(16-25)31-21-6-13-36-17-22(21)35-3)24(34)33-11-9-32(10-12-33)23-14-19(5-8-30-23)26(27,28)29/h5,8,14,18,20-22,31H,4,6-7,9-13,15-17H2,1-3H3/t20-,21+,22-,25-/m1/s1
InChIKeySQMUBEAVNOEHSO-WTEVXDJOSA-N
MW512.62 g/mol
LogP3.73
Rot. Bonds7

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

[(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2-methylpropyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53320171) has the molecular formula C26H39F3N4O3 and a molecular weight of 512.62 g/mol. Its IUPAC name is [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2-methylpropyl)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-(2-methylpropyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53320171
Molecular FormulaC26H39F3N4O3
Molecular Weight512.62 g/mol
Exact Mass512.30
IUPAC Name[(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2-methylpropyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(C)C)(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)C1
InChIInChI=1S/C26H39F3N4O3/c1-18(2)15-25(7-4-20(16-25)31-21-6-13-36-17-22(21)35-3)24(34)33-11-9-32(10-12-33)23-14-19(5-8-30-23)26(27,28)29/h5,8,14,18,20-22,31H,4,6-7,9-13,15-17H2,1-3H3/t20-,21+,22-,25-/m1/s1
InChIKeySQMUBEAVNOEHSO-WTEVXDJOSA-N
XLogP3.73
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2-methylpropyl)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-(2-methylpropyl)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-(2-methylpropyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53320171) is [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2-methylpropyl)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-(2-methylpropyl)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-(2-methylpropyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CC(C)C)(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-(2-methylpropyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is SQMUBEAVNOEHSO-WTEVXDJOSA-N. The full InChI is InChI=1S/C26H39F3N4O3/c1-18(2)15-25(7-4-20(16-25)31-21-6-13-36-17-22(21)35-3)24(34)33-11-9-32(10-12-33)23-14-19(5-8-30-23)26(27,28)29/h5,8,14,18,20-22,31H,4,6-7,9-13,15-17H2,1-3H3/t20-,21+,22-,25-/m1/s1.
What are the key properties of [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2-methylpropyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2-methylpropyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 512.62 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2-methylpropyl)cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53320171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).