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

C26H28F4N4O2 — CID 176888758

IUPAC4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,3-oxazol-5-yl)benzamide
SMILESCc1c([C@@H](C)NC(=O)c2cc(-c3cnco3)c(F)cc2NC2CCN(C)CC2)cccc1C(F)(F)F
InChIInChI=1S/C26H28F4N4O2/c1-15-18(5-4-6-21(15)26(28,29)30)16(2)32-25(35)20-11-19(24-13-31-14-36-24)22(27)12-23(20)33-17-7-9-34(3)10-8-17/h4-6,11-14,16-17,33H,7-10H2,1-3H3,(H,32,35)/t16-/m1/s1
InChIKeyZNYMETFJGWEIPW-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-(1,3-oxazol-5-yl)benzamide

4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,3-oxazol-5-yl)benzamide (PubChem CID 176888758) 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-(1,3-oxazol-5-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,3-oxazol-5-yl)benzamide
PubChem CID176888758
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-(1,3-oxazol-5-yl)benzamide
SMILESCc1c([C@@H](C)NC(=O)c2cc(-c3cnco3)c(F)cc2NC2CCN(C)CC2)cccc1C(F)(F)F
InChIInChI=1S/C26H28F4N4O2/c1-15-18(5-4-6-21(15)26(28,29)30)16(2)32-25(35)20-11-19(24-13-31-14-36-24)22(27)12-23(20)33-17-7-9-34(3)10-8-17/h4-6,11-14,16-17,33H,7-10H2,1-3H3,(H,32,35)/t16-/m1/s1
InChIKeyZNYMETFJGWEIPW-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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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-(1,3-oxazol-5-yl)benzamide?
The IUPAC name of 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,3-oxazol-5-yl)benzamide (CID 176888758) is 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)benzamide?
The canonical SMILES for 4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,3-oxazol-5-yl)benzamide is Cc1c([C@@H](C)NC(=O)c2cc(-c3cnco3)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-(1,3-oxazol-5-yl)benzamide?
The InChIKey is ZNYMETFJGWEIPW-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28F4N4O2/c1-15-18(5-4-6-21(15)26(28,29)30)16(2)32-25(35)20-11-19(24-13-31-14-36-24)22(27)12-23(20)33-17-7-9-34(3)10-8-17/h4-6,11-14,16-17,33H,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-(1,3-oxazol-5-yl)benzamide?
4-fluoro-2-[(1-methylpiperidin-4-yl)amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-5-(1,3-oxazol-5-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-(1,3-oxazol-5-yl)benzamide is sourced from PubChem (CID 176888758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).