[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C35H38F6N4O6 — CID 59648174

IUPAC[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)C(COC)C1
InChIInChI=1S/C35H38F6N4O6/c1-48-18-19-50-30-7-4-3-6-29(30)43-16-17-45(25(21-43)22-49-2)32(47)33(51-26-10-8-24(9-11-26)34(36,37)38)13-5-15-44(23-33)31(46)27-20-42-14-12-28(27)35(39,40)41/h3-4,6-12,14,20,25H,5,13,15-19,21-23H2,1-2H3/t25?,33-/m0/s1
InChIKeyYQUSKLVUKBUMSK-ZEWJHAJUSA-N
MW724.70 g/mol
LogP5.56
Rot. Bonds11

About [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59648174) has the molecular formula C35H38F6N4O6 and a molecular weight of 724.70 g/mol. Its IUPAC name is [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59648174
Molecular FormulaC35H38F6N4O6
Molecular Weight724.70 g/mol
Exact Mass724.27
IUPAC Name[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)C(COC)C1
InChIInChI=1S/C35H38F6N4O6/c1-48-18-19-50-30-7-4-3-6-29(30)43-16-17-45(25(21-43)22-49-2)32(47)33(51-26-10-8-24(9-11-26)34(36,37)38)13-5-15-44(23-33)31(46)27-20-42-14-12-28(27)35(39,40)41/h3-4,6-12,14,20,25H,5,13,15-19,21-23H2,1-2H3/t25?,33-/m0/s1
InChIKeyYQUSKLVUKBUMSK-ZEWJHAJUSA-N
XLogP5.56
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.70
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59648174) is [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)C(COC)C1.
What is the InChIKey of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is YQUSKLVUKBUMSK-ZEWJHAJUSA-N. The full InChI is InChI=1S/C35H38F6N4O6/c1-48-18-19-50-30-7-4-3-6-29(30)43-16-17-45(25(21-43)22-49-2)32(47)33(51-26-10-8-24(9-11-26)34(36,37)38)13-5-15-44(23-33)31(46)27-20-42-14-12-28(27)35(39,40)41/h3-4,6-12,14,20,25H,5,13,15-19,21-23H2,1-2H3/t25?,33-/m0/s1.
What are the key properties of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 724.70 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]-2-(methoxymethyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59648174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).