N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C23H29F3N4O2 — CID 146402336

IUPACN,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCc1ncccc1[C@H]1CNCC[C@@H]1N(C)C(=O)C(C)(C)COc1ncccc1C(F)(F)F
InChIInChI=1S/C23H29F3N4O2/c1-15-16(7-5-10-28-15)17-13-27-12-9-19(17)30(4)21(31)22(2,3)14-32-20-18(23(24,25)26)8-6-11-29-20/h5-8,10-11,17,19,27H,9,12-14H2,1-4H3/t17-,19+/m1/s1
InChIKeyOYICSBRTWCNULS-MJGOQNOKSA-N
MW450.51 g/mol
LogP3.81
Rot. Bonds6

About N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 146402336) has the molecular formula C23H29F3N4O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID146402336
Molecular FormulaC23H29F3N4O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC NameN,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESCc1ncccc1[C@H]1CNCC[C@@H]1N(C)C(=O)C(C)(C)COc1ncccc1C(F)(F)F
InChIInChI=1S/C23H29F3N4O2/c1-15-16(7-5-10-28-15)17-13-27-12-9-19(17)30(4)21(31)22(2,3)14-32-20-18(23(24,25)26)8-6-11-29-20/h5-8,10-11,17,19,27H,9,12-14H2,1-4H3/t17-,19+/m1/s1
InChIKeyOYICSBRTWCNULS-MJGOQNOKSA-N
XLogP3.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,2,2-trimethyl-N-(3-phenylpiperidin-4-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402208
[3-(2-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
CID 146401877
[(3R,4R)-3-(4-methylphenyl)piperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
CID 153338965
2,2-dimethyl-N-[(3R,4R)-3-(2-methylphenyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide;2,2,2-trifluoroacetic acid
CID 175349145
methane;[(3S,4S)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate;[(3R,4R)-3-phenylpiperidin-4-yl] 2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoate
CID 162161442
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[(3S,4S)-3-(2-methylphenyl)piperidin-4-yl]propanamide
CID 58990699
2,2-dimethyl-N-[(3S,4R)-4-methylpyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide;2,2-dimethyl-N-[(3R,4S)-4-methylpyrrolidin-3-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 162010496
N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide;N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 158839234
N-(4,4-difluoropyrrolidin-3-yl)-2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402376
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990758
2,2-dimethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 146402310
[2-methyl-1-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea
CID 75505421

Frequently Asked Questions

What is the IUPAC name of N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 146402336) is N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is Cc1ncccc1[C@H]1CNCC[C@@H]1N(C)C(=O)C(C)(C)COc1ncccc1C(F)(F)F.
What is the InChIKey of N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is OYICSBRTWCNULS-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H29F3N4O2/c1-15-16(7-5-10-28-15)17-13-27-12-9-19(17)30(4)21(31)22(2,3)14-32-20-18(23(24,25)26)8-6-11-29-20/h5-8,10-11,17,19,27H,9,12-14H2,1-4H3/t17-,19+/m1/s1.
What are the key properties of N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 450.51 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-N-[(3S,4S)-3-(2-methyl-3-pyridinyl)piperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 146402336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).