2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C24H24ClF4N3O3 — CID 90151400

IUPAC2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESC[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(F)ccc4Cl)CC3)cc2)[C@H]1CC(=O)O
InChIInChI=1S/C24H24ClF4N3O3/c1-14-20(13-22(33)34)32(30-23(14)24(27,28)29)16-3-5-17(6-4-16)35-18-8-10-31(11-9-18)21-12-15(26)2-7-19(21)25/h2-7,12,14,18,20H,8-11,13H2,1H3,(H,33,34)/t14-,20-/m0/s1
InChIKeyWFIAZYYRGHOSJV-XOBRGWDASA-N
MW513.92 g/mol
LogP5.74
Rot. Bonds6

About 2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151400) has the molecular formula C24H24ClF4N3O3 and a molecular weight of 513.92 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151400
Molecular FormulaC24H24ClF4N3O3
Molecular Weight513.92 g/mol
Exact Mass513.14
IUPAC Name2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESC[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(F)ccc4Cl)CC3)cc2)[C@H]1CC(=O)O
InChIInChI=1S/C24H24ClF4N3O3/c1-14-20(13-22(33)34)32(30-23(14)24(27,28)29)16-3-5-17(6-4-16)35-18-8-10-31(11-9-18)21-12-15(26)2-7-19(21)25/h2-7,12,14,18,20H,8-11,13H2,1H3,(H,33,34)/t14-,20-/m0/s1
InChIKeyWFIAZYYRGHOSJV-XOBRGWDASA-N
XLogP5.74
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.92
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151400) is 2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(F)ccc4Cl)CC3)cc2)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is WFIAZYYRGHOSJV-XOBRGWDASA-N. The full InChI is InChI=1S/C24H24ClF4N3O3/c1-14-20(13-22(33)34)32(30-23(14)24(27,28)29)16-3-5-17(6-4-16)35-18-8-10-31(11-9-18)21-12-15(26)2-7-19(21)25/h2-7,12,14,18,20H,8-11,13H2,1H3,(H,33,34)/t14-,20-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 513.92 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[1-(2-chloro-5-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).