2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C21H28F3N5O2 — CID 146402362

IUPAC2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCN1CC[C@H](c2cnn(C)c2)[C@@H](NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C21H28F3N5O2/c1-20(2,13-31-18-16(21(22,23)24)6-5-8-25-18)19(30)27-17-12-28(3)9-7-15(17)14-10-26-29(4)11-14/h5-6,8,10-11,15,17H,7,9,12-13H2,1-4H3,(H,27,30)/t15-,17+/m1/s1
InChIKeyGCKCDVIDPRVIBB-WBVHZDCISA-N
MW439.48 g/mol
LogP2.84
Rot. Bonds6

About 2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 146402362) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID146402362
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC Name2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCN1CC[C@H](c2cnn(C)c2)[C@@H](NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)C1
InChIInChI=1S/C21H28F3N5O2/c1-20(2,13-31-18-16(21(22,23)24)6-5-8-25-18)19(30)27-17-12-28(3)9-7-15(17)14-10-26-29(4)11-14/h5-6,8,10-11,15,17H,7,9,12-13H2,1-4H3,(H,27,30)/t15-,17+/m1/s1
InChIKeyGCKCDVIDPRVIBB-WBVHZDCISA-N
XLogP2.84
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 146402362) is 2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is CN1CC[C@H](c2cnn(C)c2)[C@@H](NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)C1.
What is the InChIKey of 2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is GCKCDVIDPRVIBB-WBVHZDCISA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-20(2,13-31-18-16(21(22,23)24)6-5-8-25-18)19(30)27-17-12-28(3)9-7-15(17)14-10-26-29(4)11-14/h5-6,8,10-11,15,17H,7,9,12-13H2,1-4H3,(H,27,30)/t15-,17+/m1/s1.
What are the key properties of 2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 439.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(3R,4R)-1-methyl-4-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 146402362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).