N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide

C27H27ClF3N5O3 — CID 11706749

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide
SMILESO=C(CCc1cccc(Oc2ccnc(NCCCN3CCCC3=O)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H27ClF3N5O3/c28-22-9-8-19(17-21(22)27(29,30)31)34-23(37)10-7-18-4-1-5-20(16-18)39-24-11-13-33-26(35-24)32-12-3-15-36-14-2-6-25(36)38/h1,4-5,8-9,11,13,16-17H,2-3,6-7,10,12,14-15H2,(H,34,37)(H,32,33,35)
InChIKeyJOFFBRGHIBLFCD-UHFFFAOYSA-N
MW561.99 g/mol
LogP5.94
Rot. Bonds11

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide (PubChem CID 11706749) has the molecular formula C27H27ClF3N5O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide
PubChem CID11706749
Molecular FormulaC27H27ClF3N5O3
Molecular Weight561.99 g/mol
Exact Mass561.18
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide
SMILESO=C(CCc1cccc(Oc2ccnc(NCCCN3CCCC3=O)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H27ClF3N5O3/c28-22-9-8-19(17-21(22)27(29,30)31)34-23(37)10-7-18-4-1-5-20(16-18)39-24-11-13-33-26(35-24)32-12-3-15-36-14-2-6-25(36)38/h1,4-5,8-9,11,13,16-17H,2-3,6-7,10,12,14-15H2,(H,34,37)(H,32,33,35)
InChIKeyJOFFBRGHIBLFCD-UHFFFAOYSA-N
XLogP5.94
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide (CID 11706749) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide is O=C(CCc1cccc(Oc2ccnc(NCCCN3CCCC3=O)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide?
The InChIKey is JOFFBRGHIBLFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3/c28-22-9-8-19(17-21(22)27(29,30)31)34-23(37)10-7-18-4-1-5-20(16-18)39-24-11-13-33-26(35-24)32-12-3-15-36-14-2-6-25(36)38/h1,4-5,8-9,11,13,16-17H,2-3,6-7,10,12,14-15H2,(H,34,37)(H,32,33,35).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide has a molecular weight of 561.99 g/mol, XLogP of 5.94, 11 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-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]oxyphenyl]propanamide is sourced from PubChem (CID 11706749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).