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

C36H40F6N4O7 — CID 59265663

IUPAC[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]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)[C@@H]2C(O)C(C)O)CC1
InChIInChI=1S/C36H40F6N4O7/c1-23(47)30(48)31-34(53-25-10-8-24(9-11-25)35(37,38)39,13-5-15-46(31)32(49)26-22-43-14-12-27(26)36(40,41)42)33(50)45-18-16-44(17-19-45)28-6-3-4-7-29(28)52-21-20-51-2/h3-4,6-12,14,22-23,30-31,47-48H,5,13,15-21H2,1-2H3/t23?,30?,31-,34+/m1/s1
InChIKeyXEKVTOBBCYUNEU-ULKDHEHCSA-N
MW754.73 g/mol
LogP4.66
Rot. Bonds11

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

[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59265663) has the molecular formula C36H40F6N4O7 and a molecular weight of 754.73 g/mol. Its IUPAC name is [(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59265663
Molecular FormulaC36H40F6N4O7
Molecular Weight754.73 g/mol
Exact Mass754.28
IUPAC Name[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]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)[C@@H]2C(O)C(C)O)CC1
InChIInChI=1S/C36H40F6N4O7/c1-23(47)30(48)31-34(53-25-10-8-24(9-11-25)35(37,38)39,13-5-15-46(31)32(49)26-22-43-14-12-27(26)36(40,41)42)33(50)45-18-16-44(17-19-45)28-6-3-4-7-29(28)52-21-20-51-2/h3-4,6-12,14,22-23,30-31,47-48H,5,13,15-21H2,1-2H3/t23?,30?,31-,34+/m1/s1
InChIKeyXEKVTOBBCYUNEU-ULKDHEHCSA-N
XLogP4.66
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.73
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59265663) is [(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]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)[C@@H]2C(O)C(C)O)CC1.
What is the InChIKey of [(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is XEKVTOBBCYUNEU-ULKDHEHCSA-N. The full InChI is InChI=1S/C36H40F6N4O7/c1-23(47)30(48)31-34(53-25-10-8-24(9-11-25)35(37,38)39,13-5-15-46(31)32(49)26-22-43-14-12-27(26)36(40,41)42)33(50)45-18-16-44(17-19-45)28-6-3-4-7-29(28)52-21-20-51-2/h3-4,6-12,14,22-23,30-31,47-48H,5,13,15-21H2,1-2H3/t23?,30?,31-,34+/m1/s1.
What are the key properties of [(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 754.73 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(1,2-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59265663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).