trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid

C24H28F3N3O4 — CID 151846358

IUPACtrans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(-c2cnnc(OCC3CCN(CC(F)(F)F)CC3)c2)cc1[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C24H28F3N3O4/c1-2-33-21-4-3-16(9-19(21)18-11-20(18)23(31)32)17-10-22(29-28-12-17)34-13-15-5-7-30(8-6-15)14-24(25,26)27/h3-4,9-10,12,15,18,20H,2,5-8,11,13-14H2,1H3,(H,31,32)/t18-,20+/m1/s1
InChIKeySHSVWQIQOSOAKY-QUCCMNQESA-N
MW479.50 g/mol
LogP4.38
Rot. Bonds9

About trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 151846358) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID151846358
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Nametrans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(-c2cnnc(OCC3CCN(CC(F)(F)F)CC3)c2)cc1[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C24H28F3N3O4/c1-2-33-21-4-3-16(9-19(21)18-11-20(18)23(31)32)17-10-22(29-28-12-17)34-13-15-5-7-30(8-6-15)14-24(25,26)27/h3-4,9-10,12,15,18,20H,2,5-8,11,13-14H2,1H3,(H,31,32)/t18-,20+/m1/s1
InChIKeySHSVWQIQOSOAKY-QUCCMNQESA-N
XLogP4.38
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid (CID 151846358) is trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid is CCOc1ccc(-c2cnnc(OCC3CCN(CC(F)(F)F)CC3)c2)cc1[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is SHSVWQIQOSOAKY-QUCCMNQESA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-2-33-21-4-3-16(9-19(21)18-11-20(18)23(31)32)17-10-22(29-28-12-17)34-13-15-5-7-30(8-6-15)14-24(25,26)27/h3-4,9-10,12,15,18,20H,2,5-8,11,13-14H2,1H3,(H,31,32)/t18-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 479.50 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 151846358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).