[(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C33H33ClF6N4O4 — CID 127046995

IUPAC[(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(Cl)n2)CC1
InChIInChI=1S/C33H33ClF6N4O4/c1-2-5-26-31(48-23-10-8-21(9-11-23)32(35,36)37,15-4-17-44(26)29(45)24-20-41-16-12-25(24)33(38,39)40)30(46)43-18-13-22(14-19-43)47-28-7-3-6-27(34)42-28/h3,6-12,16,20,22,26H,2,4-5,13-15,17-19H2,1H3/t26-,31+/m1/s1
InChIKeyXXDIDYJWINEZOY-NEEKEDPPSA-N
MW699.09 g/mol
LogP7.46
Rot. Bonds8

About [(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127046995) has the molecular formula C33H33ClF6N4O4 and a molecular weight of 699.09 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127046995
Molecular FormulaC33H33ClF6N4O4
Molecular Weight699.09 g/mol
Exact Mass698.21
IUPAC Name[(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(Cl)n2)CC1
InChIInChI=1S/C33H33ClF6N4O4/c1-2-5-26-31(48-23-10-8-21(9-11-23)32(35,36)37,15-4-17-44(26)29(45)24-20-41-16-12-25(24)33(38,39)40)30(46)43-18-13-22(14-19-43)47-28-7-3-6-27(34)42-28/h3,6-12,16,20,22,26H,2,4-5,13-15,17-19H2,1H3/t26-,31+/m1/s1
InChIKeyXXDIDYJWINEZOY-NEEKEDPPSA-N
XLogP7.46
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.09
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127046995) is [(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(Cl)n2)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is XXDIDYJWINEZOY-NEEKEDPPSA-N. The full InChI is InChI=1S/C33H33ClF6N4O4/c1-2-5-26-31(48-23-10-8-21(9-11-23)32(35,36)37,15-4-17-44(26)29(45)24-20-41-16-12-25(24)33(38,39)40)30(46)43-18-13-22(14-19-43)47-28-7-3-6-27(34)42-28/h3,6-12,16,20,22,26H,2,4-5,13-15,17-19H2,1H3/t26-,31+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 699.09 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 127046995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).