methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate

C32H35F3N4O4 — CID 42629341

IUPACmethyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H35F3N4O4/c1-42-31(41)23-4-2-22(3-5-23)21-38-16-12-26(13-17-38)37-30(40)24-6-11-29(36-20-24)43-28-14-18-39(19-15-28)27-9-7-25(8-10-27)32(33,34)35/h2-11,20,26,28H,12-19,21H2,1H3,(H,37,40)
InChIKeyDASXORPKGLVXDU-UHFFFAOYSA-N
MW596.65 g/mol
LogP5.33
Rot. Bonds8

About methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate (PubChem CID 42629341) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate
PubChem CID42629341
Molecular FormulaC32H35F3N4O4
Molecular Weight596.65 g/mol
Exact Mass596.26
IUPAC Namemethyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H35F3N4O4/c1-42-31(41)23-4-2-22(3-5-23)21-38-16-12-26(13-17-38)37-30(40)24-6-11-29(36-20-24)43-28-14-18-39(19-15-28)27-9-7-25(8-10-27)32(33,34)35/h2-11,20,26,28H,12-19,21H2,1H3,(H,37,40)
InChIKeyDASXORPKGLVXDU-UHFFFAOYSA-N
XLogP5.33
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate (CID 42629341) is methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(NC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is DASXORPKGLVXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O4/c1-42-31(41)23-4-2-22(3-5-23)21-38-16-12-26(13-17-38)37-30(40)24-6-11-29(36-20-24)43-28-14-18-39(19-15-28)27-9-7-25(8-10-27)32(33,34)35/h2-11,20,26,28H,12-19,21H2,1H3,(H,37,40).
What are the key properties of methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 596.65 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 42629341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).