2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide

C22H22F3N5O2 — CID 73295464

IUPAC2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESCOc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C(C)C(N)=O)n2)cn1
InChIInChI=1S/C22H22F3N5O2/c1-13(20(26)31)16-6-4-3-5-14(16)7-9-18-17(22(23,24)25)12-28-21(30-18)29-15-8-10-19(32-2)27-11-15/h3-6,8,10-13H,7,9H2,1-2H3,(H2,26,31)(H,28,29,30)
InChIKeyMXIBXHRQUQYGTB-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.02
Rot. Bonds8

About 2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide

2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (PubChem CID 73295464) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
PubChem CID73295464
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESCOc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C(C)C(N)=O)n2)cn1
InChIInChI=1S/C22H22F3N5O2/c1-13(20(26)31)16-6-4-3-5-14(16)7-9-18-17(22(23,24)25)12-28-21(30-18)29-15-8-10-19(32-2)27-11-15/h3-6,8,10-13H,7,9H2,1-2H3,(H2,26,31)(H,28,29,30)
InChIKeyMXIBXHRQUQYGTB-UHFFFAOYSA-N
XLogP4.02
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The IUPAC name of 2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide (CID 73295464) is 2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide.
What is the SMILES notation for 2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The canonical SMILES for 2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is COc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3C(C)C(N)=O)n2)cn1.
What is the InChIKey of 2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
The InChIKey is MXIBXHRQUQYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-13(20(26)31)16-6-4-3-5-14(16)7-9-18-17(22(23,24)25)12-28-21(30-18)29-15-8-10-19(32-2)27-11-15/h3-6,8,10-13H,7,9H2,1-2H3,(H2,26,31)(H,28,29,30).
What are the key properties of 2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide?
2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide has a molecular weight of 445.45 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]propanamide is sourced from PubChem (CID 73295464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).