[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C22H30F3N3O2 — CID 129171652

IUPAC[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C([C@H]1CC[C@@H](NC2CCOCC2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O2/c23-22(24,25)17-2-1-3-20(15-17)27-8-10-28(11-9-27)21(29)16-4-5-19(14-16)26-18-6-12-30-13-7-18/h1-3,15-16,18-19,26H,4-14H2/t16-,19+/m0/s1
InChIKeyOQGYESRAQXGRDK-QFBILLFUSA-N
MW425.50 g/mol
LogP3.29
Rot. Bonds4

About [(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 129171652) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID129171652
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C([C@H]1CC[C@@H](NC2CCOCC2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O2/c23-22(24,25)17-2-1-3-20(15-17)27-8-10-28(11-9-27)21(29)16-4-5-19(14-16)26-18-6-12-30-13-7-18/h1-3,15-16,18-19,26H,4-14H2/t16-,19+/m0/s1
InChIKeyOQGYESRAQXGRDK-QFBILLFUSA-N
XLogP3.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate
CID 91452029
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 155510162
tert-butyl N-[3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]carbamate;propane
CID 143164079
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
[1-(3-chlorophenyl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17153069
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142827006
2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826829
2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 120796843
(1S,2S,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299242
(1R,2R,3S,4S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27521978

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 129171652) is [(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C([C@H]1CC[C@@H](NC2CCOCC2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is OQGYESRAQXGRDK-QFBILLFUSA-N. The full InChI is InChI=1S/C22H30F3N3O2/c23-22(24,25)17-2-1-3-20(15-17)27-8-10-28(11-9-27)21(29)16-4-5-19(14-16)26-18-6-12-30-13-7-18/h1-3,15-16,18-19,26H,4-14H2/t16-,19+/m0/s1.
What are the key properties of [(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 425.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129171652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).