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

C25H27ClF3N3O4 — CID 90151370

IUPAC2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccc(Cl)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C25H27ClF3N3O4/c1-15-21(14-23(33)34)32(30-24(15)25(27,28)29)16-3-5-17(6-4-16)36-18-9-11-31(12-10-18)22-13-19(35-2)7-8-20(22)26/h3-8,13,15,18,21H,9-12,14H2,1-2H3,(H,33,34)/t15-,21-/m0/s1
InChIKeyWZYSCCQDQKYJAY-BTYIYWSLSA-N
MW525.96 g/mol
LogP5.61
Rot. Bonds7

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

2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151370) has the molecular formula C25H27ClF3N3O4 and a molecular weight of 525.96 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)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-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151370
Molecular FormulaC25H27ClF3N3O4
Molecular Weight525.96 g/mol
Exact Mass525.16
IUPAC Name2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccc(Cl)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C25H27ClF3N3O4/c1-15-21(14-23(33)34)32(30-24(15)25(27,28)29)16-3-5-17(6-4-16)36-18-9-11-31(12-10-18)22-13-19(35-2)7-8-20(22)26/h3-8,13,15,18,21H,9-12,14H2,1-2H3,(H,33,34)/t15-,21-/m0/s1
InChIKeyWZYSCCQDQKYJAY-BTYIYWSLSA-N
XLogP5.61
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)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-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151370) is 2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is COc1ccc(Cl)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1.
What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is WZYSCCQDQKYJAY-BTYIYWSLSA-N. The full InChI is InChI=1S/C25H27ClF3N3O4/c1-15-21(14-23(33)34)32(30-24(15)25(27,28)29)16-3-5-17(6-4-16)36-18-9-11-31(12-10-18)22-13-19(35-2)7-8-20(22)26/h3-8,13,15,18,21H,9-12,14H2,1-2H3,(H,33,34)/t15-,21-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 525.96 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[1-(2-chloro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).