6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde

C22H22F3N5O2 — CID 90405309

IUPAC6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde
SMILESCc1cc(N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-c2ncco2)c(C=O)n1
InChIInChI=1S/C22H22F3N5O2/c1-13-10-18(20(17(12-31)28-13)21-26-7-9-32-21)30-8-3-4-16(14(30)2)29-19-6-5-15(11-27-19)22(23,24)25/h5-7,9-12,14,16H,3-4,8H2,1-2H3,(H,27,29)/t14-,16+/m0/s1
InChIKeyFFGXUIXXOLEUBZ-GOEBONIOSA-N
MW445.45 g/mol
LogP4.74
Rot. Bonds5

About 6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde

6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde (PubChem CID 90405309) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde
PubChem CID90405309
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde
SMILESCc1cc(N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-c2ncco2)c(C=O)n1
InChIInChI=1S/C22H22F3N5O2/c1-13-10-18(20(17(12-31)28-13)21-26-7-9-32-21)30-8-3-4-16(14(30)2)29-19-6-5-15(11-27-19)22(23,24)25/h5-7,9-12,14,16H,3-4,8H2,1-2H3,(H,27,29)/t14-,16+/m0/s1
InChIKeyFFGXUIXXOLEUBZ-GOEBONIOSA-N
XLogP4.74
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde?
The IUPAC name of 6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde (CID 90405309) is 6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde.
What is the SMILES notation for 6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde?
The canonical SMILES for 6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde is Cc1cc(N2CCC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-c2ncco2)c(C=O)n1.
What is the InChIKey of 6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde?
The InChIKey is FFGXUIXXOLEUBZ-GOEBONIOSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-13-10-18(20(17(12-31)28-13)21-26-7-9-32-21)30-8-3-4-16(14(30)2)29-19-6-5-15(11-27-19)22(23,24)25/h5-7,9-12,14,16H,3-4,8H2,1-2H3,(H,27,29)/t14-,16+/m0/s1.
What are the key properties of 6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde?
6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde has a molecular weight of 445.45 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-3-(1,3-oxazol-2-yl)pyridine-2-carbaldehyde is sourced from PubChem (CID 90405309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).