4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide

C26H28F4N4O2 — CID 176888757

IUPAC4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide
SMILESCc1c([C@@H](C)NC(=O)c2cc(-c3cnoc3)c(F)cc2NC2CCN(C)CC2)cccc1C(F)(F)F
InChIInChI=1S/C26H28F4N4O2/c1-15-19(5-4-6-22(15)26(28,29)30)16(2)32-25(35)21-11-20(17-13-31-36-14-17)23(27)12-24(21)33-18-7-9-34(3)10-8-18/h4-6,11-14,16,18,33H,7-10H2,1-3H3,(H,32,35)/t16-/m1/s1
InChIKeyQCUNEKLYCGKSSU-MRXNPFEDSA-N
MW504.53 g/mol
LogP5.81
Rot. Bonds6

About 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide

4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide (PubChem CID 176888757) has the molecular formula C26H28F4N4O2 and a molecular weight of 504.53 g/mol. Its IUPAC name is 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide
PubChem CID176888757
Molecular FormulaC26H28F4N4O2
Molecular Weight504.53 g/mol
Exact Mass504.21
IUPAC Name4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide
SMILESCc1c([C@@H](C)NC(=O)c2cc(-c3cnoc3)c(F)cc2NC2CCN(C)CC2)cccc1C(F)(F)F
InChIInChI=1S/C26H28F4N4O2/c1-15-19(5-4-6-22(15)26(28,29)30)16(2)32-25(35)21-11-20(17-13-31-36-14-17)23(27)12-24(21)33-18-7-9-34(3)10-8-18/h4-6,11-14,16,18,33H,7-10H2,1-3H3,(H,32,35)/t16-/m1/s1
InChIKeyQCUNEKLYCGKSSU-MRXNPFEDSA-N
XLogP5.81
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 176888755
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 176888777
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridine-3-carboxamide
CID 169321687
N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxo-4-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 169321627
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-5-(3-oxa-7-azabicyclo[3.3.1]nonan-7-yl)benzamide
CID 176888795
4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169126847
4-[[(1S,3S)-3-hydroxycyclopentyl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169321667
3-[[5-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylcarbamoyl]-1-(oxan-4-yl)-2-oxo-4-pyridinyl]amino]azetidine-1-carboxylic acid
CID 170311747
4-[[(5R)-3-methyl-3-azabicyclo[3.2.1]octan-8-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
CID 169126890
1-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 174580283
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-5-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-4-fluoro-2-[(1-methylpiperidin-4-yl)amino]benzamide
CID 170630289
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-[(1-methylpiperidin-4-yl)amino]-6-[2-(oxan-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 170311732

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide?
The IUPAC name of 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide (CID 176888757) is 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide.
What is the SMILES notation for 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide?
The canonical SMILES for 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide is Cc1c([C@@H](C)NC(=O)c2cc(-c3cnoc3)c(F)cc2NC2CCN(C)CC2)cccc1C(F)(F)F.
What is the InChIKey of 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide?
The InChIKey is QCUNEKLYCGKSSU-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28F4N4O2/c1-15-19(5-4-6-22(15)26(28,29)30)16(2)32-25(35)21-11-20(17-13-31-36-14-17)23(27)12-24(21)33-18-7-9-34(3)10-8-18/h4-6,11-14,16,18,33H,7-10H2,1-3H3,(H,32,35)/t16-/m1/s1.
What are the key properties of 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide?
4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide has a molecular weight of 504.53 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,2-oxazol-4-yl)benzamide is sourced from PubChem (CID 176888757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).