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

C22H29F3N4O3 — CID 163845348

IUPAC[(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOC1COCCC1N[C@H]1C=C(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC1
InChIInChI=1S/C22H29F3N4O3/c1-31-19-14-32-11-5-18(19)27-17-3-2-15(12-17)21(30)29-9-7-28(8-10-29)20-13-16(4-6-26-20)22(23,24)25/h4,6,12-13,17-19,27H,2-3,5,7-11,14H2,1H3/t17-,18?,19?/m1/s1
InChIKeyOPQRWCKQDYZNSF-LMDPOFIKSA-N
MW454.49 g/mol
LogP2.23
Rot. Bonds5

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

[(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 163845348) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is [(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID163845348
Molecular FormulaC22H29F3N4O3
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Name[(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOC1COCCC1N[C@H]1C=C(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC1
InChIInChI=1S/C22H29F3N4O3/c1-31-19-14-32-11-5-18(19)27-17-3-2-15(12-17)21(30)29-9-7-28(8-10-29)20-13-16(4-6-26-20)22(23,24)25/h4,6,12-13,17-19,27H,2-3,5,7-11,14H2,1H3/t17-,18?,19?/m1/s1
InChIKeyOPQRWCKQDYZNSF-LMDPOFIKSA-N
XLogP2.23
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

Incb10820
CID 50992246
((1S,3R)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)-1-methylcyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53317526
((1S,3R)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)-1-(tetrahydrofuran-3-yl)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53317527
((1S,3R)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)-1-(2-methoxyethyl)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53318855
((1S,3R)-1-sec-butyl-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53320171
((1S,3R)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)-1-propylcyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53321483
((1R,3R)-1-(cyclopropylmethyl)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53321484
((1R,3R)-1-(3-fluoropropyl)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53321503
((1S,3R)-1-ethyl-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53322811
((1S,3R)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)-1-(methoxymethyl)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53322812
((1R,3R)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)-1-(pyridin-3-ylmethyl)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53322813
((1S,3R)-3-((3S,4S)-3-methoxy-tetrahydro-2H-pyran-4-ylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone
CID 53325460

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 163845348) is [(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COC1COCCC1N[C@H]1C=C(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC1.
What is the InChIKey of [(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is OPQRWCKQDYZNSF-LMDPOFIKSA-N. The full InChI is InChI=1S/C22H29F3N4O3/c1-31-19-14-32-11-5-18(19)27-17-3-2-15(12-17)21(30)29-9-7-28(8-10-29)20-13-16(4-6-26-20)22(23,24)25/h4,6,12-13,17-19,27H,2-3,5,7-11,14H2,1H3/t17-,18?,19?/m1/s1.
What are the key properties of [(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 454.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3-methoxyoxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 163845348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).