5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

C26H23F4N5O2 — CID 164719034

IUPAC5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2Cc2cc(C#N)nn2C)cc1
InChIInChI=1S/C26H23F4N5O2/c1-16(37-15-17-4-7-22(36-3)8-5-17)23-10-18(27)6-9-24(23)35-21(13-25(33-35)26(28,29)30)12-20-11-19(14-31)32-34(20)2/h4-11,13,16H,12,15H2,1-3H3/t16-/m1/s1
InChIKeyGBJTZEAHYMTVOT-MRXNPFEDSA-N
MW513.50 g/mol
LogP5.51
Rot. Bonds8

About 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164719034) has the molecular formula C26H23F4N5O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164719034
Molecular FormulaC26H23F4N5O2
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2Cc2cc(C#N)nn2C)cc1
InChIInChI=1S/C26H23F4N5O2/c1-16(37-15-17-4-7-22(36-3)8-5-17)23-10-18(27)6-9-24(23)35-21(13-25(33-35)26(28,29)30)12-20-11-19(14-31)32-34(20)2/h4-11,13,16H,12,15H2,1-3H3/t16-/m1/s1
InChIKeyGBJTZEAHYMTVOT-MRXNPFEDSA-N
XLogP5.51
TPSA77.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 164719034) is 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2Cc2cc(C#N)nn2C)cc1.
What is the InChIKey of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is GBJTZEAHYMTVOT-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H23F4N5O2/c1-16(37-15-17-4-7-22(36-3)8-5-17)23-10-18(27)6-9-24(23)35-21(13-25(33-35)26(28,29)30)12-20-11-19(14-31)32-34(20)2/h4-11,13,16H,12,15H2,1-3H3/t16-/m1/s1.
What are the key properties of 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 513.50 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164719034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).