2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide

C35H36F3N5O3 — CID 159576703

IUPAC2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide
SMILESCOc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)N(C)c1cc(Cc2ccc(N3CCN(C)CC3)cc2)ncn1
InChIInChI=1S/C35H36F3N5O3/c1-41-13-15-43(16-14-41)30-10-7-24(8-11-30)18-29-22-33(40-23-39-29)42(2)34(45)21-27-17-25(9-12-32(27)46-3)19-31(44)26-5-4-6-28(20-26)35(36,37)38/h4-12,17,20,22-23H,13-16,18-19,21H2,1-3H3
InChIKeyMIMNWOKXHKQCRD-UHFFFAOYSA-N
MW631.70 g/mol
LogP5.48
Rot. Bonds10

About 2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide

2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide (PubChem CID 159576703) has the molecular formula C35H36F3N5O3 and a molecular weight of 631.70 g/mol. Its IUPAC name is 2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide
PubChem CID159576703
Molecular FormulaC35H36F3N5O3
Molecular Weight631.70 g/mol
Exact Mass631.28
IUPAC Name2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide
SMILESCOc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)N(C)c1cc(Cc2ccc(N3CCN(C)CC3)cc2)ncn1
InChIInChI=1S/C35H36F3N5O3/c1-41-13-15-43(16-14-41)30-10-7-24(8-11-30)18-29-22-33(40-23-39-29)42(2)34(45)21-27-17-25(9-12-32(27)46-3)19-31(44)26-5-4-6-28(20-26)35(36,37)38/h4-12,17,20,22-23H,13-16,18-19,21H2,1-3H3
InChIKeyMIMNWOKXHKQCRD-UHFFFAOYSA-N
XLogP5.48
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide (CID 159576703) is 2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide is COc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)N(C)c1cc(Cc2ccc(N3CCN(C)CC3)cc2)ncn1.
What is the InChIKey of 2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide?
The InChIKey is MIMNWOKXHKQCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O3/c1-41-13-15-43(16-14-41)30-10-7-24(8-11-30)18-29-22-33(40-23-39-29)42(2)34(45)21-27-17-25(9-12-32(27)46-3)19-31(44)26-5-4-6-28(20-26)35(36,37)38/h4-12,17,20,22-23H,13-16,18-19,21H2,1-3H3.
What are the key properties of 2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide?
2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide has a molecular weight of 631.70 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methyl-N-[6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 159576703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).