N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

C31H30F3N5O2 — CID 127038574

IUPACN-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCCCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C31H30F3N5O2/c1-21-5-6-22(20-39-17-3-2-4-18-39)19-28(21)37-29(40)24-7-11-25(12-8-24)36-30-35-16-15-27(38-30)23-9-13-26(14-10-23)41-31(32,33)34/h5-16,19H,2-4,17-18,20H2,1H3,(H,37,40)(H,35,36,38)
InChIKeyBUGBKWPNQLBXIH-UHFFFAOYSA-N
MW561.61 g/mol
LogP7.33
Rot. Bonds8

About N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 127038574) has the molecular formula C31H30F3N5O2 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID127038574
Molecular FormulaC31H30F3N5O2
Molecular Weight561.61 g/mol
Exact Mass561.24
IUPAC NameN-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCCCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C31H30F3N5O2/c1-21-5-6-22(20-39-17-3-2-4-18-39)19-28(21)37-29(40)24-7-11-25(12-8-24)36-30-35-16-15-27(38-30)23-9-13-26(14-10-23)41-31(32,33)34/h5-16,19H,2-4,17-18,20H2,1H3,(H,37,40)(H,35,36,38)
InChIKeyBUGBKWPNQLBXIH-UHFFFAOYSA-N
XLogP7.33
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 127038574) is N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCCCC2)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is BUGBKWPNQLBXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O2/c1-21-5-6-22(20-39-17-3-2-4-18-39)19-28(21)37-29(40)24-7-11-25(12-8-24)36-30-35-16-15-27(38-30)23-9-13-26(14-10-23)41-31(32,33)34/h5-16,19H,2-4,17-18,20H2,1H3,(H,37,40)(H,35,36,38).
What are the key properties of N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 561.61 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127038574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).