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

C34H37F6N5O4 — CID 127045923

IUPAC[(2R,3S)-3-[4-[[3-(aminomethyl)-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(Oc2ncccc2CN)CC1
InChIInChI=1S/C34H37F6N5O4/c1-2-5-28-32(49-25-9-7-23(8-10-25)33(35,36)37,14-4-17-45(28)30(46)26-21-42-16-11-27(26)34(38,39)40)31(47)44-18-12-24(13-19-44)48-29-22(20-41)6-3-15-43-29/h3,6-11,15-16,21,24,28H,2,4-5,12-14,17-20,41H2,1H3/t28-,32+/m1/s1
InChIKeyWUOMPFJUKOHHLL-NSJVFKKDSA-N
MW693.69 g/mol
LogP6.27
Rot. Bonds9

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

[(2R,3S)-3-[4-[[3-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127045923) has the molecular formula C34H37F6N5O4 and a molecular weight of 693.69 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[[3-(aminomethyl)-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-[[3-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127045923
Molecular FormulaC34H37F6N5O4
Molecular Weight693.69 g/mol
Exact Mass693.27
IUPAC Name[(2R,3S)-3-[4-[[3-(aminomethyl)-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(Oc2ncccc2CN)CC1
InChIInChI=1S/C34H37F6N5O4/c1-2-5-28-32(49-25-9-7-23(8-10-25)33(35,36)37,14-4-17-45(28)30(46)26-21-42-16-11-27(26)34(38,39)40)31(47)44-18-12-24(13-19-44)48-29-22(20-41)6-3-15-43-29/h3,6-11,15-16,21,24,28H,2,4-5,12-14,17-20,41H2,1H3/t28-,32+/m1/s1
InChIKeyWUOMPFJUKOHHLL-NSJVFKKDSA-N
XLogP6.27
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.69
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-3-[4-[[3-(aminomethyl)-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-[[3-(aminomethyl)-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-[[3-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127045923) is [(2R,3S)-3-[4-[[3-(aminomethyl)-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-[[3-(aminomethyl)-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-[[3-(aminomethyl)-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(Oc2ncccc2CN)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[[3-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is WUOMPFJUKOHHLL-NSJVFKKDSA-N. The full InChI is InChI=1S/C34H37F6N5O4/c1-2-5-28-32(49-25-9-7-23(8-10-25)33(35,36)37,14-4-17-45(28)30(46)26-21-42-16-11-27(26)34(38,39)40)31(47)44-18-12-24(13-19-44)48-29-22(20-41)6-3-15-43-29/h3,6-11,15-16,21,24,28H,2,4-5,12-14,17-20,41H2,1H3/t28-,32+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[[3-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[4-[[3-(aminomethyl)-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 693.69 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[[3-(aminomethyl)-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 127045923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).