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

C34H36F6N4O4 — CID 127047694

IUPAC[(2R,3S)-3-[4-[(6-methyl-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(C)n2)CC1
InChIInChI=1S/C34H36F6N4O4/c1-3-6-28-32(48-25-11-9-23(10-12-25)33(35,36)37,16-5-18-44(28)30(45)26-21-41-17-13-27(26)34(38,39)40)31(46)43-19-14-24(15-20-43)47-29-8-4-7-22(2)42-29/h4,7-13,17,21,24,28H,3,5-6,14-16,18-20H2,1-2H3/t28-,32+/m1/s1
InChIKeyLXPACPWSTKBLIS-NSJVFKKDSA-N
MW678.67 g/mol
LogP7.12
Rot. Bonds8

About [(2R,3S)-3-[4-[(6-methyl-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-methyl-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127047694) has the molecular formula C34H36F6N4O4 and a molecular weight of 678.67 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[(6-methyl-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-methyl-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127047694
Molecular FormulaC34H36F6N4O4
Molecular Weight678.67 g/mol
Exact Mass678.26
IUPAC Name[(2R,3S)-3-[4-[(6-methyl-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(C)n2)CC1
InChIInChI=1S/C34H36F6N4O4/c1-3-6-28-32(48-25-11-9-23(10-12-25)33(35,36)37,16-5-18-44(28)30(45)26-21-41-17-13-27(26)34(38,39)40)31(46)43-19-14-24(15-20-43)47-29-8-4-7-22(2)42-29/h4,7-13,17,21,24,28H,3,5-6,14-16,18-20H2,1-2H3/t28-,32+/m1/s1
InChIKeyLXPACPWSTKBLIS-NSJVFKKDSA-N
XLogP7.12
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.67
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[(6-methyl-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-methyl-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127047694) is [(2R,3S)-3-[4-[(6-methyl-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-methyl-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-methyl-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(C)n2)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[(6-methyl-2-pyridinyl)oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is LXPACPWSTKBLIS-NSJVFKKDSA-N. The full InChI is InChI=1S/C34H36F6N4O4/c1-3-6-28-32(48-25-11-9-23(10-12-25)33(35,36)37,16-5-18-44(28)30(45)26-21-41-17-13-27(26)34(38,39)40)31(46)43-19-14-24(15-20-43)47-29-8-4-7-22(2)42-29/h4,7-13,17,21,24,28H,3,5-6,14-16,18-20H2,1-2H3/t28-,32+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[(6-methyl-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-methyl-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 678.67 g/mol, XLogP of 7.12, 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-methyl-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 127047694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).