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

C25H37F3N4O3 — CID 53321483

IUPAC[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C25H37F3N4O3/c1-3-7-24(8-4-19(16-24)30-20-6-14-35-17-21(20)34-2)23(33)32-12-10-31(11-13-32)22-15-18(5-9-29-22)25(26,27)28/h5,9,15,19-21,30H,3-4,6-8,10-14,16-17H2,1-2H3/t19-,20+,21-,24+/m1/s1
InChIKeyRMZBGTKZHNWNAQ-WHLIWEHUSA-N
MW498.59 g/mol
LogP3.48
Rot. Bonds7

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

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 53321483) has the molecular formula C25H37F3N4O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID53321483
Molecular FormulaC25H37F3N4O3
Molecular Weight498.59 g/mol
Exact Mass498.28
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1
InChIInChI=1S/C25H37F3N4O3/c1-3-7-24(8-4-19(16-24)30-20-6-14-35-17-21(20)34-2)23(33)32-12-10-31(11-13-32)22-15-18(5-9-29-22)25(26,27)28/h5,9,15,19-21,30H,3-4,6-8,10-14,16-17H2,1-2H3/t19-,20+,21-,24+/m1/s1
InChIKeyRMZBGTKZHNWNAQ-WHLIWEHUSA-N
XLogP3.48
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[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-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 53321483) is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[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-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CCC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](N[C@H]2CCOC[C@H]2OC)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is RMZBGTKZHNWNAQ-WHLIWEHUSA-N. The full InChI is InChI=1S/C25H37F3N4O3/c1-3-7-24(8-4-19(16-24)30-20-6-14-35-17-21(20)34-2)23(33)32-12-10-31(11-13-32)22-15-18(5-9-29-22)25(26,27)28/h5,9,15,19-21,30H,3-4,6-8,10-14,16-17H2,1-2H3/t19-,20+,21-,24+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 498.59 g/mol, XLogP of 3.48, 7 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-propylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 53321483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).