N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide

C21H28F5N5O2 — CID 153339030

IUPACN-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide
SMILESCN1CC[C@H](NC(=O)C(C)(C)COC2=C(C(F)(F)F)CCC=N2)[C@@H](c2cnn(C(F)F)c2)C1
InChIInChI=1S/C21H28F5N5O2/c1-20(2,12-33-17-15(21(24,25)26)5-4-7-27-17)18(32)29-16-6-8-30(3)11-14(16)13-9-28-31(10-13)19(22)23/h7,9-10,14,16,19H,4-6,8,11-12H2,1-3H3,(H,29,32)/t14-,16+/m1/s1
InChIKeyXXCQLVONKDHNOC-ZBFHGGJFSA-N
MW477.48 g/mol
LogP3.86
Rot. Bonds7

About N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide

N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide (PubChem CID 153339030) has the molecular formula C21H28F5N5O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide
PubChem CID153339030
Molecular FormulaC21H28F5N5O2
Molecular Weight477.48 g/mol
Exact Mass477.22
IUPAC NameN-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide
SMILESCN1CC[C@H](NC(=O)C(C)(C)COC2=C(C(F)(F)F)CCC=N2)[C@@H](c2cnn(C(F)F)c2)C1
InChIInChI=1S/C21H28F5N5O2/c1-20(2,12-33-17-15(21(24,25)26)5-4-7-27-17)18(32)29-16-6-8-30(3)11-14(16)13-9-28-31(10-13)19(22)23/h7,9-10,14,16,19H,4-6,8,11-12H2,1-3H3,(H,29,32)/t14-,16+/m1/s1
InChIKeyXXCQLVONKDHNOC-ZBFHGGJFSA-N
XLogP3.86
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide?
The IUPAC name of N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide (CID 153339030) is N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide.
What is the SMILES notation for N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide?
The canonical SMILES for N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide is CN1CC[C@H](NC(=O)C(C)(C)COC2=C(C(F)(F)F)CCC=N2)[C@@H](c2cnn(C(F)F)c2)C1.
What is the InChIKey of N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide?
The InChIKey is XXCQLVONKDHNOC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H28F5N5O2/c1-20(2,12-33-17-15(21(24,25)26)5-4-7-27-17)18(32)29-16-6-8-30(3)11-14(16)13-9-28-31(10-13)19(22)23/h7,9-10,14,16,19H,4-6,8,11-12H2,1-3H3,(H,29,32)/t14-,16+/m1/s1.
What are the key properties of N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide?
N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide has a molecular weight of 477.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-methylpiperidin-4-yl]-2,2-dimethyl-3-[[5-(trifluoromethyl)-3,4-dihydropyridin-6-yl]oxy]propanamide is sourced from PubChem (CID 153339030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).