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

C23H25F3N4O3 — CID 90151763

IUPAC2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESC[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cccnc4)CC3)cc2)[C@H]1CC(=O)O
InChIInChI=1S/C23H25F3N4O3/c1-15-20(13-21(31)32)30(28-22(15)23(24,25)26)16-4-6-18(7-5-16)33-19-8-11-29(12-9-19)17-3-2-10-27-14-17/h2-7,10,14-15,19-20H,8-9,11-13H2,1H3,(H,31,32)/t15-,20-/m0/s1
InChIKeyAESDZOKSLPFBJN-YWZLYKJASA-N
MW462.47 g/mol
LogP4.35
Rot. Bonds6

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

2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151763) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151763
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESC[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cccnc4)CC3)cc2)[C@H]1CC(=O)O
InChIInChI=1S/C23H25F3N4O3/c1-15-20(13-21(31)32)30(28-22(15)23(24,25)26)16-4-6-18(7-5-16)33-19-8-11-29(12-9-19)17-3-2-10-27-14-17/h2-7,10,14-15,19-20H,8-9,11-13H2,1H3,(H,31,32)/t15-,20-/m0/s1
InChIKeyAESDZOKSLPFBJN-YWZLYKJASA-N
XLogP4.35
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151763) is 2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cccnc4)CC3)cc2)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is AESDZOKSLPFBJN-YWZLYKJASA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-15-20(13-21(31)32)30(28-22(15)23(24,25)26)16-4-6-18(7-5-16)33-19-8-11-29(12-9-19)17-3-2-10-27-14-17/h2-7,10,14-15,19-20H,8-9,11-13H2,1H3,(H,31,32)/t15-,20-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-4-methyl-2-[4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 462.47 g/mol, XLogP of 4.35, 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-pyridin-3-ylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).