[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C22H25F3N4O2 — CID 99874418

IUPAC[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1CCN(c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)C1
InChIInChI=1S/C22H25F3N4O2/c1-31-19-8-9-29(15-19)18-5-2-16(3-6-18)21(30)28-12-10-27(11-13-28)20-7-4-17(14-26-20)22(23,24)25/h2-7,14,19H,8-13,15H2,1H3/t19-/m1/s1
InChIKeyRTXYBXMRFMTORT-LJQANCHMSA-N
MW434.46 g/mol
LogP3.29
Rot. Bonds4

About [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 99874418) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID99874418
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCO[C@@H]1CCN(c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)C1
InChIInChI=1S/C22H25F3N4O2/c1-31-19-8-9-29(15-19)18-5-2-16(3-6-18)21(30)28-12-10-27(11-13-28)20-7-4-17(14-26-20)22(23,24)25/h2-7,14,19H,8-13,15H2,1H3/t19-/m1/s1
InChIKeyRTXYBXMRFMTORT-LJQANCHMSA-N
XLogP3.29
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667
[4-[(E)-methoxyiminomethyl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 78772206
1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46448035
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55740411
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55980714
5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 175979853
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 22107997
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 99874418) is [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CO[C@@H]1CCN(c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)C1.
What is the InChIKey of [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is RTXYBXMRFMTORT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-31-19-8-9-29(15-19)18-5-2-16(3-6-18)21(30)28-12-10-27(11-13-28)20-7-4-17(14-26-20)22(23,24)25/h2-7,14,19H,8-13,15H2,1H3/t19-/m1/s1.
What are the key properties of [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 434.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 99874418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).