N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide

C28H24ClF3N4O3 — CID 58674457

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide
SMILESCOc1ccc(CNc2nccc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)cc1
InChIInChI=1S/C28H24ClF3N4O3/c1-38-21-9-5-19(6-10-21)17-34-27-33-14-13-26(36-27)39-22-4-2-3-18(15-22)7-12-25(37)35-20-8-11-24(29)23(16-20)28(30,31)32/h2-6,8-11,13-16H,7,12,17H2,1H3,(H,35,37)(H,33,34,36)
InChIKeyXEWFQIWMWBXTJX-UHFFFAOYSA-N
MW556.97 g/mol
LogP7.13
Rot. Bonds10

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide (PubChem CID 58674457) has the molecular formula C28H24ClF3N4O3 and a molecular weight of 556.97 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide
PubChem CID58674457
Molecular FormulaC28H24ClF3N4O3
Molecular Weight556.97 g/mol
Exact Mass556.15
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide
SMILESCOc1ccc(CNc2nccc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)cc1
InChIInChI=1S/C28H24ClF3N4O3/c1-38-21-9-5-19(6-10-21)17-34-27-33-14-13-26(36-27)39-22-4-2-3-18(15-22)7-12-25(37)35-20-8-11-24(29)23(16-20)28(30,31)32/h2-6,8-11,13-16H,7,12,17H2,1H3,(H,35,37)(H,33,34,36)
InChIKeyXEWFQIWMWBXTJX-UHFFFAOYSA-N
XLogP7.13
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.97
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide (CID 58674457) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide is COc1ccc(CNc2nccc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)n2)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide?
The InChIKey is XEWFQIWMWBXTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O3/c1-38-21-9-5-19(6-10-21)17-34-27-33-14-13-26(36-27)39-22-4-2-3-18(15-22)7-12-25(37)35-20-8-11-24(29)23(16-20)28(30,31)32/h2-6,8-11,13-16H,7,12,17H2,1H3,(H,35,37)(H,33,34,36).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide has a molecular weight of 556.97 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]propanamide is sourced from PubChem (CID 58674457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).