(S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol

C25H31FN4O2 — CID 95801488

IUPAC(S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol
SMILESCOc1ccc(CN2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)c(C)c1C
InChIInChI=1S/C25H31FN4O2/c1-17-18(2)22(32-4)9-8-19(17)16-29-12-14-30(15-13-29)23-20(6-5-7-21(23)26)24(31)25-27-10-11-28(25)3/h5-11,24,31H,12-16H2,1-4H3/t24-/m0/s1
InChIKeyBBLQGJULSYFOLZ-DEOSSOPVSA-N
MW438.55 g/mol
LogP3.59
Rot. Bonds6

About (S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol

(S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol (PubChem CID 95801488) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name(S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol
PubChem CID95801488
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name(S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol
SMILESCOc1ccc(CN2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)c(C)c1C
InChIInChI=1S/C25H31FN4O2/c1-17-18(2)22(32-4)9-8-19(17)16-29-12-14-30(15-13-29)23-20(6-5-7-21(23)26)24(31)25-27-10-11-28(25)3/h5-11,24,31H,12-16H2,1-4H3/t24-/m0/s1
InChIKeyBBLQGJULSYFOLZ-DEOSSOPVSA-N
XLogP3.59
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-[2-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
CID 92567317
[2-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
CID 110220784
4-[[4-[2-fluoro-6-[hydroxy-(1-methylimidazol-2-yl)methyl]phenyl]piperazin-1-yl]methyl]-2-methoxyphenol
CID 46953574
[2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
CID 110220782
[3-fluoro-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol
CID 110220751
4-chloro-2-[[4-[2-fluoro-6-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]phenyl]piperazin-1-yl]methyl]phenol
CID 92567310
[3-fluoro-2-[4-[3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol
CID 110220788
[2-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-(1-methylimidazol-2-yl)methanol
CID 110220787
[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol
CID 110220715
(2,3-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanol
CID 2870378
(S)-[3-fluoro-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol
CID 95801570
[2-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-fluorophenyl]-(1,3-thiazol-2-yl)methanol
CID 110220769

Frequently Asked Questions

What is the IUPAC name of (S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of (S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol (CID 95801488) is (S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for (S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for (S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol is COc1ccc(CN2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)c(C)c1C.
What is the InChIKey of (S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is BBLQGJULSYFOLZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-17-18(2)22(32-4)9-8-19(17)16-29-12-14-30(15-13-29)23-20(6-5-7-21(23)26)24(31)25-27-10-11-28(25)3/h5-11,24,31H,12-16H2,1-4H3/t24-/m0/s1.
What are the key properties of (S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol?
(S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 438.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-fluoro-2-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 95801488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).