[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone

C23H33F3N4O2 — CID 129171900

IUPAC[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
SMILESCCC1COCCC1N[C@@H]1CC[C@H](C(=O)N2CCN(c3cncc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C23H33F3N4O2/c1-2-16-15-32-10-5-21(16)28-19-4-3-17(11-19)22(31)30-8-6-29(7-9-30)20-12-18(13-27-14-20)23(24,25)26/h12-14,16-17,19,21,28H,2-11,15H2,1H3/t16?,17-,19+,21?/m0/s1
InChIKeyHSGABZLOTCCXLZ-ULRHQZHYSA-N
MW454.54 g/mol
LogP3.32
Rot. Bonds5

About [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone (PubChem CID 129171900) has the molecular formula C23H33F3N4O2 and a molecular weight of 454.54 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
PubChem CID129171900
Molecular FormulaC23H33F3N4O2
Molecular Weight454.54 g/mol
Exact Mass454.26
IUPAC Name[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
SMILESCCC1COCCC1N[C@@H]1CC[C@H](C(=O)N2CCN(c3cncc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C23H33F3N4O2/c1-2-16-15-32-10-5-21(16)28-19-4-3-17(11-19)22(31)30-8-6-29(7-9-30)20-12-18(13-27-14-20)23(24,25)26/h12-14,16-17,19,21,28H,2-11,15H2,1H3/t16?,17-,19+,21?/m0/s1
InChIKeyHSGABZLOTCCXLZ-ULRHQZHYSA-N
XLogP3.32
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;propane
CID 143163893
[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 129171652
[(1S)-3-[[(4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 143046575
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate;propane
CID 143164079
[3-[(3-ethoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 142976977
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate
CID 91452029
[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;2-methylpropane
CID 143046584
[3-[(3-ethoxyoxan-4-yl)amino]cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;propane
CID 143164038
[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[(3R,4S)-3-methyloxan-4-yl]amino]cyclopentyl]methanone;propane
CID 142826670
[8-amino-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]methanone
CID 169158453
[3-[methyl(oxolan-3-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 143492729

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone (CID 129171900) is [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone is CCC1COCCC1N[C@@H]1CC[C@H](C(=O)N2CCN(c3cncc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is HSGABZLOTCCXLZ-ULRHQZHYSA-N. The full InChI is InChI=1S/C23H33F3N4O2/c1-2-16-15-32-10-5-21(16)28-19-4-3-17(11-19)22(31)30-8-6-29(7-9-30)20-12-18(13-27-14-20)23(24,25)26/h12-14,16-17,19,21,28H,2-11,15H2,1H3/t16?,17-,19+,21?/m0/s1.
What are the key properties of [(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[(3-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 454.54 g/mol, XLogP of 3.32, 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-ethyloxan-4-yl)amino]cyclopentyl]-[4-[5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129171900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).