[6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone

C22H22F3N5O2 — CID 90404505

IUPAC[6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ncco2)c(C(=O)N2CCC[C@H](Nc3ccc(C(F)(F)F)cn3)[C@H]2C)n1
InChIInChI=1S/C22H22F3N5O2/c1-13-5-7-16(20-26-9-11-32-20)19(28-13)21(31)30-10-3-4-17(14(30)2)29-18-8-6-15(12-27-18)22(23,24)25/h5-9,11-12,14,17H,3-4,10H2,1-2H3,(H,27,29)/t14-,17+/m1/s1
InChIKeyPRBOUMKUMAGYMX-PBHICJAKSA-N
MW445.45 g/mol
LogP4.56
Rot. Bonds4

About [6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone

[6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 90404505) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is [6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID90404505
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name[6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ncco2)c(C(=O)N2CCC[C@H](Nc3ccc(C(F)(F)F)cn3)[C@H]2C)n1
InChIInChI=1S/C22H22F3N5O2/c1-13-5-7-16(20-26-9-11-32-20)19(28-13)21(31)30-10-3-4-17(14(30)2)29-18-8-6-15(12-27-18)22(23,24)25/h5-9,11-12,14,17H,3-4,10H2,1-2H3,(H,27,29)/t14-,17+/m1/s1
InChIKeyPRBOUMKUMAGYMX-PBHICJAKSA-N
XLogP4.56
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of [6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 90404505) is [6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1ccc(-c2ncco2)c(C(=O)N2CCC[C@H](Nc3ccc(C(F)(F)F)cn3)[C@H]2C)n1.
What is the InChIKey of [6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is PRBOUMKUMAGYMX-PBHICJAKSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-13-5-7-16(20-26-9-11-32-20)19(28-13)21(31)30-10-3-4-17(14(30)2)29-18-8-6-15(12-27-18)22(23,24)25/h5-9,11-12,14,17H,3-4,10H2,1-2H3,(H,27,29)/t14-,17+/m1/s1.
What are the key properties of [6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone?
[6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 445.45 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(1,3-oxazol-2-yl)-2-pyridinyl]-[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 90404505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).