N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

C31H31F4N5O2 — CID 77108387

IUPACN-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCCN(CC)Cc1ccc(C)c(NC(=O)c2ccc(Nc3ncc(C)c(-c4ccc(OC(F)(F)F)cc4)n3)c(F)c2)c1
InChIInChI=1S/C31H31F4N5O2/c1-5-40(6-2)18-21-8-7-19(3)27(15-21)37-29(41)23-11-14-26(25(32)16-23)38-30-36-17-20(4)28(39-30)22-9-12-24(13-10-22)42-31(33,34)35/h7-17H,5-6,18H2,1-4H3,(H,37,41)(H,36,38,39)
InChIKeySUYDAROUPVNTPI-UHFFFAOYSA-N
MW581.61 g/mol
LogP7.64
Rot. Bonds10

About N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 77108387) has the molecular formula C31H31F4N5O2 and a molecular weight of 581.61 g/mol. Its IUPAC name is N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID77108387
Molecular FormulaC31H31F4N5O2
Molecular Weight581.61 g/mol
Exact Mass581.24
IUPAC NameN-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCCN(CC)Cc1ccc(C)c(NC(=O)c2ccc(Nc3ncc(C)c(-c4ccc(OC(F)(F)F)cc4)n3)c(F)c2)c1
InChIInChI=1S/C31H31F4N5O2/c1-5-40(6-2)18-21-8-7-19(3)27(15-21)37-29(41)23-11-14-26(25(32)16-23)38-30-36-17-20(4)28(39-30)22-9-12-24(13-10-22)42-31(33,34)35/h7-17H,5-6,18H2,1-4H3,(H,37,41)(H,36,38,39)
InChIKeySUYDAROUPVNTPI-UHFFFAOYSA-N
XLogP7.64
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.61
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 77108387) is N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is CCN(CC)Cc1ccc(C)c(NC(=O)c2ccc(Nc3ncc(C)c(-c4ccc(OC(F)(F)F)cc4)n3)c(F)c2)c1.
What is the InChIKey of N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is SUYDAROUPVNTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N5O2/c1-5-40(6-2)18-21-8-7-19(3)27(15-21)37-29(41)23-11-14-26(25(32)16-23)38-30-36-17-20(4)28(39-30)22-9-12-24(13-10-22)42-31(33,34)35/h7-17H,5-6,18H2,1-4H3,(H,37,41)(H,36,38,39).
What are the key properties of N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 581.61 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylaminomethyl)-2-methylphenyl]-3-fluoro-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 77108387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).