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

C33H35ClF6N4O5 — CID 90681222

IUPAC[(3S)-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)C2)CC1.Cl
InChIInChI=1S/C33H34F6N4O5.ClH/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39;/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3;1H/t31-;/m0./s1
InChIKeyGRGMVSNJGMXWAY-YNMZEGNTSA-N
MW717.11 g/mol
LogP5.97
Rot. Bonds9

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

[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride (PubChem CID 90681222) has the molecular formula C33H35ClF6N4O5 and a molecular weight of 717.11 g/mol. Its IUPAC name is [(3S)-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[(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
PubChem CID90681222
Molecular FormulaC33H35ClF6N4O5
Molecular Weight717.11 g/mol
Exact Mass716.22
IUPAC Name[(3S)-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)C2)CC1.Cl
InChIInChI=1S/C33H34F6N4O5.ClH/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39;/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3;1H/t31-;/m0./s1
InChIKeyGRGMVSNJGMXWAY-YNMZEGNTSA-N
XLogP5.97
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.11
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride?
The IUPAC name of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride (CID 90681222) is [(3S)-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 [(3S)-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 [(3S)-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)C2)CC1.Cl.
What is the InChIKey of [(3S)-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 GRGMVSNJGMXWAY-YNMZEGNTSA-N. The full InChI is InChI=1S/C33H34F6N4O5.ClH/c1-46-19-20-47-28-6-3-2-5-27(28)41-15-17-42(18-16-41)30(45)31(48-24-9-7-23(8-10-24)32(34,35)36)12-4-14-43(22-31)29(44)25-21-40-13-11-26(25)33(37,38)39;/h2-3,5-11,13,21H,4,12,14-20,22H2,1H3;1H/t31-;/m0./s1.
What are the key properties of [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride?
[(3S)-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 717.11 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-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 90681222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).