3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide

C20H28ClF3N4O — CID 97262415

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide
SMILESC[C@H](NC(=O)CCNc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCCN(C2CCC2)C1
InChIInChI=1S/C20H28ClF3N4O/c1-13(14-4-3-9-28(12-14)16-5-2-6-16)27-18(29)7-8-25-19-17(21)10-15(11-26-19)20(22,23)24/h10-11,13-14,16H,2-9,12H2,1H3,(H,25,26)(H,27,29)/t13-,14+/m0/s1
InChIKeyWJBZKIMZARVSQZ-UONOGXRCSA-N
MW432.92 g/mol
LogP4.32
Rot. Bonds7

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide (PubChem CID 97262415) has the molecular formula C20H28ClF3N4O and a molecular weight of 432.92 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide
PubChem CID97262415
Molecular FormulaC20H28ClF3N4O
Molecular Weight432.92 g/mol
Exact Mass432.19
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide
SMILESC[C@H](NC(=O)CCNc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCCN(C2CCC2)C1
InChIInChI=1S/C20H28ClF3N4O/c1-13(14-4-3-9-28(12-14)16-5-2-6-16)27-18(29)7-8-25-19-17(21)10-15(11-26-19)20(22,23)24/h10-11,13-14,16H,2-9,12H2,1H3,(H,25,26)(H,27,29)/t13-,14+/m0/s1
InChIKeyWJBZKIMZARVSQZ-UONOGXRCSA-N
XLogP4.32
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one
CID 124592082
3-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoylamino]butanoic acid
CID 119347900
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 95341584
(2R)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 119371778
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-piperidin-4-ylpropanamide;dihydrochloride
CID 119387456
N-(2-amino-2-methylpropyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide;dihydrochloride
CID 119627496
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119649884
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120652715
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(3-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119577909
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 53410038
N-(2-amino-2-ethylbutyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119641211
N-(2-aminoethyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 119383283

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide (CID 97262415) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide is C[C@H](NC(=O)CCNc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCCN(C2CCC2)C1.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide?
The InChIKey is WJBZKIMZARVSQZ-UONOGXRCSA-N. The full InChI is InChI=1S/C20H28ClF3N4O/c1-13(14-4-3-9-28(12-14)16-5-2-6-16)27-18(29)7-8-25-19-17(21)10-15(11-26-19)20(22,23)24/h10-11,13-14,16H,2-9,12H2,1H3,(H,25,26)(H,27,29)/t13-,14+/m0/s1.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide has a molecular weight of 432.92 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-[(1S)-1-[(3R)-1-cyclobutylpiperidin-3-yl]ethyl]propanamide is sourced from PubChem (CID 97262415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).