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

C35H39ClF6N4O6 — CID 90644648

IUPAC[(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl
InChIInChI=1S/C35H38F6N4O6.ClH/c1-49-21-22-50-29-6-3-2-5-28(29)43-16-18-44(19-17-43)32(48)33(51-25-9-7-24(8-10-25)34(36,37)38)13-4-15-45(30(33)12-20-46)31(47)26-23-42-14-11-27(26)35(39,40)41;/h2-3,5-11,14,23,30,46H,4,12-13,15-22H2,1H3;1H/t30-,33+;/m1./s1
InChIKeyGAWXPLJRMGISPF-AAYBCKPTSA-N
MW761.16 g/mol
LogP5.72
Rot. Bonds11

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

[(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride (PubChem CID 90644648) has the molecular formula C35H39ClF6N4O6 and a molecular weight of 761.16 g/mol. Its IUPAC name is [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
PubChem CID90644648
Molecular FormulaC35H39ClF6N4O6
Molecular Weight761.16 g/mol
Exact Mass760.25
IUPAC Name[(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
SMILESCOCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl
InChIInChI=1S/C35H38F6N4O6.ClH/c1-49-21-22-50-29-6-3-2-5-28(29)43-16-18-44(19-17-43)32(48)33(51-25-9-7-24(8-10-25)34(36,37)38)13-4-15-45(30(33)12-20-46)31(47)26-23-42-14-11-27(26)35(39,40)41;/h2-3,5-11,14,23,30,46H,4,12-13,15-22H2,1H3;1H/t30-,33+;/m1./s1
InChIKeyGAWXPLJRMGISPF-AAYBCKPTSA-N
XLogP5.72
TPSA104.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.16
LogP ≤ 55.72
H-Bond Donors ≤ 51
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 [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride?
The IUPAC name of [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride (CID 90644648) is [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride.
What is the SMILES notation for [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride?
The canonical SMILES for [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride is COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCO)CC1.Cl.
What is the InChIKey of [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride?
The InChIKey is GAWXPLJRMGISPF-AAYBCKPTSA-N. The full InChI is InChI=1S/C35H38F6N4O6.ClH/c1-49-21-22-50-29-6-3-2-5-28(29)43-16-18-44(19-17-43)32(48)33(51-25-9-7-24(8-10-25)34(36,37)38)13-4-15-45(30(33)12-20-46)31(47)26-23-42-14-11-27(26)35(39,40)41;/h2-3,5-11,14,23,30,46H,4,12-13,15-22H2,1H3;1H/t30-,33+;/m1./s1.
What are the key properties of [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride?
[(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride has a molecular weight of 761.16 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride is sourced from PubChem (CID 90644648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).