2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile

C28H32F4N4O — CID 90159698

IUPAC2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile
SMILESCCOc1ccc(F)c(N2CCC(Cc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC#N)cc3)C(C)C2)c1
InChIInChI=1S/C28H32F4N4O/c1-4-37-23-9-10-24(29)26(16-23)35-14-12-21(18(2)17-35)15-20-5-7-22(8-6-20)36-25(11-13-33)19(3)27(34-36)28(30,31)32/h5-10,16,18-19,21,25H,4,11-12,14-15,17H2,1-3H3/t18?,19-,21?,25-/m0/s1
InChIKeyRIJUNGNDOLMMIH-PBAADZENSA-N
MW516.58 g/mol
LogP6.59
Rot. Bonds7

About 2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile

2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile (PubChem CID 90159698) has the molecular formula C28H32F4N4O and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile
PubChem CID90159698
Molecular FormulaC28H32F4N4O
Molecular Weight516.58 g/mol
Exact Mass516.25
IUPAC Name2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile
SMILESCCOc1ccc(F)c(N2CCC(Cc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC#N)cc3)C(C)C2)c1
InChIInChI=1S/C28H32F4N4O/c1-4-37-23-9-10-24(29)26(16-23)35-14-12-21(18(2)17-35)15-20-5-7-22(8-6-20)36-25(11-13-33)19(3)27(34-36)28(30,31)32/h5-10,16,18-19,21,25H,4,11-12,14-15,17H2,1-3H3/t18?,19-,21?,25-/m0/s1
InChIKeyRIJUNGNDOLMMIH-PBAADZENSA-N
XLogP6.59
TPSA51.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile?
The IUPAC name of 2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile (CID 90159698) is 2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile is CCOc1ccc(F)c(N2CCC(Cc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC#N)cc3)C(C)C2)c1.
What is the InChIKey of 2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile?
The InChIKey is RIJUNGNDOLMMIH-PBAADZENSA-N. The full InChI is InChI=1S/C28H32F4N4O/c1-4-37-23-9-10-24(29)26(16-23)35-14-12-21(18(2)17-35)15-20-5-7-22(8-6-20)36-25(11-13-33)19(3)27(34-36)28(30,31)32/h5-10,16,18-19,21,25H,4,11-12,14-15,17H2,1-3H3/t18?,19-,21?,25-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile?
2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile has a molecular weight of 516.58 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetonitrile is sourced from PubChem (CID 90159698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).