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

C36H41ClF6N4O7 — CID 90644647

IUPAC[(2R,3S)-2-(2,3-dihydroxypropyl)-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]2CC(O)CO)CC1.Cl
InChIInChI=1S/C36H40F6N4O7.ClH/c1-51-19-20-52-30-6-3-2-5-29(30)44-15-17-45(18-16-44)33(50)34(53-26-9-7-24(8-10-26)35(37,38)39)12-4-14-46(31(34)21-25(48)23-47)32(49)27-22-43-13-11-28(27)36(40,41)42;/h2-3,5-11,13,22,25,31,47-48H,4,12,14-21,23H2,1H3;1H/t25?,31-,34+;/m1./s1
InChIKeyQLKVYUYEIZLSOY-QAJMXTGNSA-N
MW791.19 g/mol
LogP5.08
Rot. Bonds12

About [(2R,3S)-2-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride (PubChem CID 90644647) has the molecular formula C36H41ClF6N4O7 and a molecular weight of 791.19 g/mol. Its IUPAC name is [(2R,3S)-2-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
PubChem CID90644647
Molecular FormulaC36H41ClF6N4O7
Molecular Weight791.19 g/mol
Exact Mass790.26
IUPAC Name[(2R,3S)-2-(2,3-dihydroxypropyl)-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]2CC(O)CO)CC1.Cl
InChIInChI=1S/C36H40F6N4O7.ClH/c1-51-19-20-52-30-6-3-2-5-29(30)44-15-17-45(18-16-44)33(50)34(53-26-9-7-24(8-10-26)35(37,38)39)12-4-14-46(31(34)21-25(48)23-47)32(49)27-22-43-13-11-28(27)36(40,41)42;/h2-3,5-11,13,22,25,31,47-48H,4,12,14-21,23H2,1H3;1H/t25?,31-,34+;/m1./s1
InChIKeyQLKVYUYEIZLSOY-QAJMXTGNSA-N
XLogP5.08
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.19
LogP ≤ 55.08
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-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride (CID 90644647) is [(2R,3S)-2-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-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]2CC(O)CO)CC1.Cl.
What is the InChIKey of [(2R,3S)-2-(2,3-dihydroxypropyl)-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 QLKVYUYEIZLSOY-QAJMXTGNSA-N. The full InChI is InChI=1S/C36H40F6N4O7.ClH/c1-51-19-20-52-30-6-3-2-5-29(30)44-15-17-45(18-16-44)33(50)34(53-26-9-7-24(8-10-26)35(37,38)39)12-4-14-46(31(34)21-25(48)23-47)32(49)27-22-43-13-11-28(27)36(40,41)42;/h2-3,5-11,13,22,25,31,47-48H,4,12,14-21,23H2,1H3;1H/t25?,31-,34+;/m1./s1.
What are the key properties of [(2R,3S)-2-(2,3-dihydroxypropyl)-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-(2,3-dihydroxypropyl)-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 791.19 g/mol, XLogP of 5.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(2,3-dihydroxypropyl)-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 90644647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).