3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline

C27H33F4N5S — CID 166079399

IUPAC3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
SMILESCN1CSC([C@@H](c2cccc(NCc3ncc(CN4CCC(F)CC4)cc3C(F)(F)F)c2)C2CCC2)=N1
InChIInChI=1S/C27H33F4N5S/c1-35-17-37-26(34-35)25(19-4-2-5-19)20-6-3-7-22(13-20)32-15-24-23(27(29,30)31)12-18(14-33-24)16-36-10-8-21(28)9-11-36/h3,6-7,12-14,19,21,25,32H,2,4-5,8-11,15-17H2,1H3/t25-/m1/s1
InChIKeyPWKALBDKGIKSGM-RUZDIDTESA-N
MW535.66 g/mol
LogP6.48
Rot. Bonds8

About 3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline

3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (PubChem CID 166079399) has the molecular formula C27H33F4N5S and a molecular weight of 535.66 g/mol. Its IUPAC name is 3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline.

Molecular Properties

Compound Name3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
PubChem CID166079399
Molecular FormulaC27H33F4N5S
Molecular Weight535.66 g/mol
Exact Mass535.24
IUPAC Name3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
SMILESCN1CSC([C@@H](c2cccc(NCc3ncc(CN4CCC(F)CC4)cc3C(F)(F)F)c2)C2CCC2)=N1
InChIInChI=1S/C27H33F4N5S/c1-35-17-37-26(34-35)25(19-4-2-5-19)20-6-3-7-22(13-20)32-15-24-23(27(29,30)31)12-18(14-33-24)16-36-10-8-21(28)9-11-36/h3,6-7,12-14,19,21,25,32H,2,4-5,8-11,15-17H2,1H3/t25-/m1/s1
InChIKeyPWKALBDKGIKSGM-RUZDIDTESA-N
XLogP6.48
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171752945
3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 166079366
3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171753332
2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide
CID 166078808
tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate
CID 171753766
3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171753232
3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171753746
5-[(4-fluoropiperidin-1-yl)methyl]-2-pentan-3-yl-3-(trifluoromethyl)pyridine
CID 166080108
N-[[5-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
CID 171753668
N-[(R)-cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]-1-(pyridin-4-ylmethyl)piperidin-4-amine
CID 154756138
2-[3-[(R)-cyclobutyl-(1-methylimidazol-2-yl)methyl]phenyl]-6-[[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753351
2-[3-[cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(3S,4R)-3,4-dimethylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 174023401

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline?
The IUPAC name of 3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (CID 166079399) is 3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline.
What is the SMILES notation for 3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline?
The canonical SMILES for 3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is CN1CSC([C@@H](c2cccc(NCc3ncc(CN4CCC(F)CC4)cc3C(F)(F)F)c2)C2CCC2)=N1.
What is the InChIKey of 3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline?
The InChIKey is PWKALBDKGIKSGM-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33F4N5S/c1-35-17-37-26(34-35)25(19-4-2-5-19)20-6-3-7-22(13-20)32-15-24-23(27(29,30)31)12-18(14-33-24)16-36-10-8-21(28)9-11-36/h3,6-7,12-14,19,21,25,32H,2,4-5,8-11,15-17H2,1H3/t25-/m1/s1.
What are the key properties of 3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline?
3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline has a molecular weight of 535.66 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 166079399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).