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

C24H25ClF3N3O3 — CID 90151514

IUPAC2-[(3S,4S)-2-[4-[1-(2-chlorophenyl)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(c4ccccc4Cl)CC3)cc2)[C@H]1CC(=O)O
InChIInChI=1S/C24H25ClF3N3O3/c1-15-21(14-22(32)33)31(29-23(15)24(26,27)28)16-6-8-17(9-7-16)34-18-10-12-30(13-11-18)20-5-3-2-4-19(20)25/h2-9,15,18,21H,10-14H2,1H3,(H,32,33)/t15-,21-/m0/s1
InChIKeyJFJULKMBNGLSHZ-BTYIYWSLSA-N
MW495.93 g/mol
LogP5.61
Rot. Bonds6

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

2-[(3S,4S)-2-[4-[1-(2-chlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151514) has the molecular formula C24H25ClF3N3O3 and a molecular weight of 495.93 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(2-chlorophenyl)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-chlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151514
Molecular FormulaC24H25ClF3N3O3
Molecular Weight495.93 g/mol
Exact Mass495.15
IUPAC Name2-[(3S,4S)-2-[4-[1-(2-chlorophenyl)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(c4ccccc4Cl)CC3)cc2)[C@H]1CC(=O)O
InChIInChI=1S/C24H25ClF3N3O3/c1-15-21(14-22(32)33)31(29-23(15)24(26,27)28)16-6-8-17(9-7-16)34-18-10-12-30(13-11-18)20-5-3-2-4-19(20)25/h2-9,15,18,21H,10-14H2,1H3,(H,32,33)/t15-,21-/m0/s1
InChIKeyJFJULKMBNGLSHZ-BTYIYWSLSA-N
XLogP5.61
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.61
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-chlorophenyl)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-chlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151514) is 2-[(3S,4S)-2-[4-[1-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(c4ccccc4Cl)CC3)cc2)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(2-chlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is JFJULKMBNGLSHZ-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3/c1-15-21(14-22(32)33)31(29-23(15)24(26,27)28)16-6-8-17(9-7-16)34-18-10-12-30(13-11-18)20-5-3-2-4-19(20)25/h2-9,15,18,21H,10-14H2,1H3,(H,32,33)/t15-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(2-chlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(2-chlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 495.93 g/mol, XLogP of 5.61, 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-chlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).