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

C30H32F3N3O2 — CID 92991920

IUPAC[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
SMILESCOc1cccc(N2CCN(C[C@H]3CN(C(=O)c4ccccc4)C[C@H]3c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C30H32F3N3O2/c1-38-27-12-6-11-26(18-27)35-15-13-34(14-16-35)19-24-20-36(29(37)22-7-3-2-4-8-22)21-28(24)23-9-5-10-25(17-23)30(31,32)33/h2-12,17-18,24,28H,13-16,19-21H2,1H3/t24-,28-/m0/s1
InChIKeyYBQYUFAOVUFATD-CUBQBAPOSA-N
MW523.60 g/mol
LogP5.39
Rot. Bonds6

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

[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 92991920) has the molecular formula C30H32F3N3O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is [(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
PubChem CID92991920
Molecular FormulaC30H32F3N3O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone
SMILESCOc1cccc(N2CCN(C[C@H]3CN(C(=O)c4ccccc4)C[C@H]3c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C30H32F3N3O2/c1-38-27-12-6-11-26(18-27)35-15-13-34(14-16-35)19-24-20-36(29(37)22-7-3-2-4-8-22)21-28(24)23-9-5-10-25(17-23)30(31,32)33/h2-12,17-18,24,28H,13-16,19-21H2,1H3/t24-,28-/m0/s1
InChIKeyYBQYUFAOVUFATD-CUBQBAPOSA-N
XLogP5.39
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(3-fluorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 92992145
1-[(3R,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991914
1-[(3R,4S)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 92991916
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
(3-methoxyphenyl)-[(3R,4R)-3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 92991868
(4-fluorophenyl)-[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42863864
(2,6-difluorophenyl)-[3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 42863759
1-[3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 42863767
[3-(3-methoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 42863877
[(3S,4S)-3-[(4-phenylpiperazin-1-yl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 92991894
[(3R,4R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 92991644

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone (CID 92991920) is [(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone is COc1cccc(N2CCN(C[C@H]3CN(C(=O)c4ccccc4)C[C@H]3c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of [(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is YBQYUFAOVUFATD-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H32F3N3O2/c1-38-27-12-6-11-26(18-27)35-15-13-34(14-16-35)19-24-20-36(29(37)22-7-3-2-4-8-22)21-28(24)23-9-5-10-25(17-23)30(31,32)33/h2-12,17-18,24,28H,13-16,19-21H2,1H3/t24-,28-/m0/s1.
What are the key properties of [(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone?
[(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 523.60 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 92991920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).