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

C33H34F6N4O4 — CID 127045680

IUPAC[(2R,3S)-2-propyl-3-(4-pyridin-3-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(Oc2cccnc2)CC1
InChIInChI=1S/C33H34F6N4O4/c1-2-5-28-31(47-24-9-7-22(8-10-24)32(34,35)36,30(45)42-18-12-23(13-19-42)46-25-6-3-15-40-20-25)14-4-17-43(28)29(44)26-21-41-16-11-27(26)33(37,38)39/h3,6-11,15-16,20-21,23,28H,2,4-5,12-14,17-19H2,1H3/t28-,31+/m1/s1
InChIKeyRBPIZRYWFMQUBX-MVSFAKPFSA-N
MW664.65 g/mol
LogP6.81
Rot. Bonds8

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

[(2R,3S)-2-propyl-3-(4-pyridin-3-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127045680) 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-3-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-3-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127045680
Molecular FormulaC33H34F6N4O4
Molecular Weight664.65 g/mol
Exact Mass664.25
IUPAC Name[(2R,3S)-2-propyl-3-(4-pyridin-3-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(Oc2cccnc2)CC1
InChIInChI=1S/C33H34F6N4O4/c1-2-5-28-31(47-24-9-7-22(8-10-24)32(34,35)36,30(45)42-18-12-23(13-19-42)46-25-6-3-15-40-20-25)14-4-17-43(28)29(44)26-21-41-16-11-27(26)33(37,38)39/h3,6-11,15-16,20-21,23,28H,2,4-5,12-14,17-19H2,1H3/t28-,31+/m1/s1
InChIKeyRBPIZRYWFMQUBX-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-3-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-propyl-3-(4-pyridin-3-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-3-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127045680) is [(2R,3S)-2-propyl-3-(4-pyridin-3-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-3-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-3-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(Oc2cccnc2)CC1.
What is the InChIKey of [(2R,3S)-2-propyl-3-(4-pyridin-3-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is RBPIZRYWFMQUBX-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H34F6N4O4/c1-2-5-28-31(47-24-9-7-22(8-10-24)32(34,35)36,30(45)42-18-12-23(13-19-42)46-25-6-3-15-40-20-25)14-4-17-43(28)29(44)26-21-41-16-11-27(26)33(37,38)39/h3,6-11,15-16,20-21,23,28H,2,4-5,12-14,17-19H2,1H3/t28-,31+/m1/s1.
What are the key properties of [(2R,3S)-2-propyl-3-(4-pyridin-3-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-2-propyl-3-(4-pyridin-3-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-3-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 127045680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).