1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C33H30F6N4O3 — CID 130200004

IUPAC1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1O[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c21
InChIInChI=1S/C33H30F6N4O3/c1-19-16-22(20-12-14-42(15-13-20)18-32(34,35)36)9-10-26(19)46-27-11-8-21-4-2-5-23(29(21)27)25-6-3-7-28(41-25)43-30(33(37,38)39)24(17-40-43)31(44)45/h2-7,9-10,16-17,20,27H,8,11-15,18H2,1H3,(H,44,45)/t27-/m0/s1
InChIKeyCOIUJLKQOATJCQ-MHZLTWQESA-N
MW644.62 g/mol
LogP7.77
Rot. Bonds7

About 1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130200004) has the molecular formula C33H30F6N4O3 and a molecular weight of 644.62 g/mol. Its IUPAC name is 1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130200004
Molecular FormulaC33H30F6N4O3
Molecular Weight644.62 g/mol
Exact Mass644.22
IUPAC Name1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1O[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c21
InChIInChI=1S/C33H30F6N4O3/c1-19-16-22(20-12-14-42(15-13-20)18-32(34,35)36)9-10-26(19)46-27-11-8-21-4-2-5-23(29(21)27)25-6-3-7-28(41-25)43-30(33(37,38)39)24(17-40-43)31(44)45/h2-7,9-10,16-17,20,27H,8,11-15,18H2,1H3,(H,44,45)/t27-/m0/s1
InChIKeyCOIUJLKQOATJCQ-MHZLTWQESA-N
XLogP7.77
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130200004) is 1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(CC(F)(F)F)CC2)ccc1O[C@H]1CCc2cccc(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c21.
What is the InChIKey of 1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is COIUJLKQOATJCQ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H30F6N4O3/c1-19-16-22(20-12-14-42(15-13-20)18-32(34,35)36)9-10-26(19)46-27-11-8-21-4-2-5-23(29(21)27)25-6-3-7-28(41-25)43-30(33(37,38)39)24(17-40-43)31(44)45/h2-7,9-10,16-17,20,27H,8,11-15,18H2,1H3,(H,44,45)/t27-/m0/s1.
What are the key properties of 1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 644.62 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3S)-3-[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130200004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).