1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one

C26H32F3N3O2 — CID 92991916

IUPAC1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H](CN2CCN(c3cccc(OC)c3)CC2)[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H32F3N3O2/c1-3-25(33)32-17-20(24(18-32)19-6-4-7-21(14-19)26(27,28)29)16-30-10-12-31(13-11-30)22-8-5-9-23(15-22)34-2/h4-9,14-15,20,24H,3,10-13,16-18H2,1-2H3/t20-,24-/m1/s1
InChIKeyMXIFIEFLEVHBCJ-HYBUGGRVSA-N
MW475.56 g/mol
LogP4.49
Rot. Bonds6

About 1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one

1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 92991916) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
PubChem CID92991916
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@@H](CN2CCN(c3cccc(OC)c3)CC2)[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C26H32F3N3O2/c1-3-25(33)32-17-20(24(18-32)19-6-4-7-21(14-19)26(27,28)29)16-30-10-12-31(13-11-30)22-8-5-9-23(15-22)34-2/h4-9,14-15,20,24H,3,10-13,16-18H2,1-2H3/t20-,24-/m1/s1
InChIKeyMXIFIEFLEVHBCJ-HYBUGGRVSA-N
XLogP4.49
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991914
1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 46062749
methyl 3-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 42863768
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 92991920
1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 42863767
1-[(3S,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991851
1-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 92992141
(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991868
(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863759
[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92991894
[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863864

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one (CID 92991916) is 1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1C[C@@H](CN2CCN(c3cccc(OC)c3)CC2)[C@@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is MXIFIEFLEVHBCJ-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-3-25(33)32-17-20(24(18-32)19-6-4-7-21(14-19)26(27,28)29)16-30-10-12-31(13-11-30)22-8-5-9-23(15-22)34-2/h4-9,14-15,20,24H,3,10-13,16-18H2,1-2H3/t20-,24-/m1/s1.
What are the key properties of 1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 475.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92991916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).