methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate

C20H26F3N3O2 — CID 90159565

IUPACmethyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](C)C(C(F)(F)F)=NN1c1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C20H26F3N3O2/c1-13-17(12-18(27)28-2)26(25-19(13)20(21,22)23)16-5-3-14(4-6-16)11-15-7-9-24-10-8-15/h3-6,13,15,17,24H,7-12H2,1-2H3/t13-,17-/m0/s1
InChIKeyGALSHVQNULAYEW-GUYCJALGSA-N
MW397.44 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate

methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate (PubChem CID 90159565) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate
PubChem CID90159565
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Namemethyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](C)C(C(F)(F)F)=NN1c1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C20H26F3N3O2/c1-13-17(12-18(27)28-2)26(25-19(13)20(21,22)23)16-5-3-14(4-6-16)11-15-7-9-24-10-8-15/h3-6,13,15,17,24H,7-12H2,1-2H3/t13-,17-/m0/s1
InChIKeyGALSHVQNULAYEW-GUYCJALGSA-N
XLogP3.53
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate (CID 90159565) is methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate is COC(=O)C[C@H]1[C@H](C)C(C(F)(F)F)=NN1c1ccc(CC2CCNCC2)cc1.
What is the InChIKey of methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate?
The InChIKey is GALSHVQNULAYEW-GUYCJALGSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c1-13-17(12-18(27)28-2)26(25-19(13)20(21,22)23)16-5-3-14(4-6-16)11-15-7-9-24-10-8-15/h3-6,13,15,17,24H,7-12H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate?
methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate has a molecular weight of 397.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-4-methyl-2-[4-(piperidin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetate is sourced from PubChem (CID 90159565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).