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

C24H27F3N4O4 — CID 90151621

IUPAC2-[(3S,4S)-2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccnc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C24H27F3N4O4/c1-15-20(14-22(32)33)31(29-23(15)24(25,26)27)16-3-5-17(6-4-16)35-18-8-11-30(12-9-18)21-13-19(34-2)7-10-28-21/h3-7,10,13,15,18,20H,8-9,11-12,14H2,1-2H3,(H,32,33)/t15-,20-/m0/s1
InChIKeyGRSSXMPEWNKJNG-YWZLYKJASA-N
MW492.50 g/mol
LogP4.36
Rot. Bonds7

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

2-[(3S,4S)-2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151621) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151621
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name2-[(3S,4S)-2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccnc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C24H27F3N4O4/c1-15-20(14-22(32)33)31(29-23(15)24(25,26)27)16-3-5-17(6-4-16)35-18-8-11-30(12-9-18)21-13-19(34-2)7-10-28-21/h3-7,10,13,15,18,20H,8-9,11-12,14H2,1-2H3,(H,32,33)/t15-,20-/m0/s1
InChIKeyGRSSXMPEWNKJNG-YWZLYKJASA-N
XLogP4.36
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151621) is 2-[(3S,4S)-2-[4-[1-(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is COc1ccnc(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-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is GRSSXMPEWNKJNG-YWZLYKJASA-N. The full InChI is InChI=1S/C24H27F3N4O4/c1-15-20(14-22(32)33)31(29-23(15)24(25,26)27)16-3-5-17(6-4-16)35-18-8-11-30(12-9-18)21-13-19(34-2)7-10-28-21/h3-7,10,13,15,18,20H,8-9,11-12,14H2,1-2H3,(H,32,33)/t15-,20-/m0/s1.
What are the key properties of 2-[(3S,4S)-2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?
2-[(3S,4S)-2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 492.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-2-[4-[1-(4-methoxy-2-pyridinyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).