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

C33H34F6N4O4 — CID 59647989

IUPAC[(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-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(Oc2ccncc2)CC1
InChIInChI=1S/C33H34F6N4O4/c1-2-4-28-31(47-25-7-5-22(6-8-25)32(34,35)36,30(45)42-19-12-24(13-20-42)46-23-9-15-40-16-10-23)14-3-18-43(28)29(44)26-21-41-17-11-27(26)33(37,38)39/h5-11,15-17,21,24,28H,2-4,12-14,18-20H2,1H3/t28-,31+/m1/s1
InChIKeyZQWGHUNBPCCOLE-MVSFAKPFSA-N
MW664.65 g/mol
LogP6.81
Rot. Bonds8

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

[(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 59647989) has the molecular formula C33H34F6N4O4 and a molecular weight of 664.65 g/mol. Its IUPAC name is [(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID59647989
Molecular FormulaC33H34F6N4O4
Molecular Weight664.65 g/mol
Exact Mass664.25
IUPAC Name[(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-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(Oc2ccncc2)CC1
InChIInChI=1S/C33H34F6N4O4/c1-2-4-28-31(47-25-7-5-22(6-8-25)32(34,35)36,30(45)42-19-12-24(13-20-42)46-23-9-15-40-16-10-23)14-3-18-43(28)29(44)26-21-41-17-11-27(26)33(37,38)39/h5-11,15-17,21,24,28H,2-4,12-14,18-20H2,1H3/t28-,31+/m1/s1
InChIKeyZQWGHUNBPCCOLE-MVSFAKPFSA-N
XLogP6.81
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.65
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-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)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 59647989) is [(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-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(Oc2ccncc2)CC1.
What is the InChIKey of [(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is ZQWGHUNBPCCOLE-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H34F6N4O4/c1-2-4-28-31(47-25-7-5-22(6-8-25)32(34,35)36,30(45)42-19-12-24(13-20-42)46-23-9-15-40-16-10-23)14-3-18-43(28)29(44)26-21-41-17-11-27(26)33(37,38)39/h5-11,15-17,21,24,28H,2-4,12-14,18-20H2,1H3/t28-,31+/m1/s1.
What are the key properties of [(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 664.65 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 59647989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).