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

C32H33F6N5O4 — CID 127047554

IUPAC[(2R,3S)-2-propyl-3-(4-pyrimidin-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(Oc2ccncn2)CC1
InChIInChI=1S/C32H33F6N5O4/c1-2-4-26-30(47-23-7-5-21(6-8-23)31(33,34)35,29(45)42-17-11-22(12-18-42)46-27-10-15-40-20-41-27)13-3-16-43(26)28(44)24-19-39-14-9-25(24)32(36,37)38/h5-10,14-15,19-20,22,26H,2-4,11-13,16-18H2,1H3/t26-,30+/m1/s1
InChIKeyIOYHLAZRXJLZEX-VIZCGCQYSA-N
MW665.64 g/mol
LogP6.20
Rot. Bonds8

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

[(2R,3S)-2-propyl-3-(4-pyrimidin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127047554) has the molecular formula C32H33F6N5O4 and a molecular weight of 665.64 g/mol. Its IUPAC name is [(2R,3S)-2-propyl-3-(4-pyrimidin-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-pyrimidin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127047554
Molecular FormulaC32H33F6N5O4
Molecular Weight665.64 g/mol
Exact Mass665.24
IUPAC Name[(2R,3S)-2-propyl-3-(4-pyrimidin-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(Oc2ccncn2)CC1
InChIInChI=1S/C32H33F6N5O4/c1-2-4-26-30(47-23-7-5-21(6-8-23)31(33,34)35,29(45)42-17-11-22(12-18-42)46-27-10-15-40-20-41-27)13-3-16-43(26)28(44)24-19-39-14-9-25(24)32(36,37)38/h5-10,14-15,19-20,22,26H,2-4,11-13,16-18H2,1H3/t26-,30+/m1/s1
InChIKeyIOYHLAZRXJLZEX-VIZCGCQYSA-N
XLogP6.20
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.64
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-2-propyl-3-(4-pyrimidin-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-pyrimidin-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-pyrimidin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127047554) is [(2R,3S)-2-propyl-3-(4-pyrimidin-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-pyrimidin-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-pyrimidin-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(Oc2ccncn2)CC1.
What is the InChIKey of [(2R,3S)-2-propyl-3-(4-pyrimidin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is IOYHLAZRXJLZEX-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H33F6N5O4/c1-2-4-26-30(47-23-7-5-21(6-8-23)31(33,34)35,29(45)42-17-11-22(12-18-42)46-27-10-15-40-20-41-27)13-3-16-43(26)28(44)24-19-39-14-9-25(24)32(36,37)38/h5-10,14-15,19-20,22,26H,2-4,11-13,16-18H2,1H3/t26-,30+/m1/s1.
What are the key properties of [(2R,3S)-2-propyl-3-(4-pyrimidin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-2-propyl-3-(4-pyrimidin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 665.64 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-propyl-3-(4-pyrimidin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 127047554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).