2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C22H28F3N3O5 — CID 90175621

IUPAC2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESC[C@@H]1C(C(F)(F)F)=NN(c2ccc(OCC3CN(C(=O)OC(C)(C)C)C3)cc2)[C@H]1CC(=O)O
InChIInChI=1S/C22H28F3N3O5/c1-13-17(9-18(29)30)28(26-19(13)22(23,24)25)15-5-7-16(8-6-15)32-12-14-10-27(11-14)20(31)33-21(2,3)4/h5-8,13-14,17H,9-12H2,1-4H3,(H,29,30)/t13-,17-/m0/s1
InChIKeyGRVNGKVMCOGZDW-GUYCJALGSA-N
MW471.48 g/mol
LogP4.15
Rot. Bonds6

About 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90175621) has the molecular formula C22H28F3N3O5 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90175621
Molecular FormulaC22H28F3N3O5
Molecular Weight471.48 g/mol
Exact Mass471.20
IUPAC Name2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESC[C@@H]1C(C(F)(F)F)=NN(c2ccc(OCC3CN(C(=O)OC(C)(C)C)C3)cc2)[C@H]1CC(=O)O
InChIInChI=1S/C22H28F3N3O5/c1-13-17(9-18(29)30)28(26-19(13)22(23,24)25)15-5-7-16(8-6-15)32-12-14-10-27(11-14)20(31)33-21(2,3)4/h5-8,13-14,17H,9-12H2,1-4H3,(H,29,30)/t13-,17-/m0/s1
InChIKeyGRVNGKVMCOGZDW-GUYCJALGSA-N
XLogP4.15
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 160984609
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
2-[(3S,4S)-2-[4-[1-(5-ethoxy-2-fluorophenyl)-3-(2-methylpropyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90151443
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 123879660
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 146380661

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90175621) is 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OCC3CN(C(=O)OC(C)(C)C)C3)cc2)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is GRVNGKVMCOGZDW-GUYCJALGSA-N. The full InChI is InChI=1S/C22H28F3N3O5/c1-13-17(9-18(29)30)28(26-19(13)22(23,24)25)15-5-7-16(8-6-15)32-12-14-10-27(11-14)20(31)33-21(2,3)4/h5-8,13-14,17H,9-12H2,1-4H3,(H,29,30)/t13-,17-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 471.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-methyl-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90175621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).