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

C32H31F4N5O2 — CID 77108389

IUPAC3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCCCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1
InChIInChI=1S/C32H31F4N5O2/c1-20-6-7-22(19-41-14-4-3-5-15-41)16-28(20)38-30(42)24-10-13-27(26(33)17-24)39-31-37-18-21(2)29(40-31)23-8-11-25(12-9-23)43-32(34,35)36/h6-13,16-18H,3-5,14-15,19H2,1-2H3,(H,38,42)(H,37,39,40)
InChIKeyVMTDMUPEHOFSQA-UHFFFAOYSA-N
MW593.63 g/mol
LogP7.78
Rot. Bonds8

About 3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 77108389) has the molecular formula C32H31F4N5O2 and a molecular weight of 593.63 g/mol. Its IUPAC name is 3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID77108389
Molecular FormulaC32H31F4N5O2
Molecular Weight593.63 g/mol
Exact Mass593.24
IUPAC Name3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(CN2CCCCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1
InChIInChI=1S/C32H31F4N5O2/c1-20-6-7-22(19-41-14-4-3-5-15-41)16-28(20)38-30(42)24-10-13-27(26(33)17-24)39-31-37-18-21(2)29(40-31)23-8-11-25(12-9-23)43-32(34,35)36/h6-13,16-18H,3-5,14-15,19H2,1-2H3,(H,38,42)(H,37,39,40)
InChIKeyVMTDMUPEHOFSQA-UHFFFAOYSA-N
XLogP7.78
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 77108389) is 3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCCCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is VMTDMUPEHOFSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5O2/c1-20-6-7-22(19-41-14-4-3-5-15-41)16-28(20)38-30(42)24-10-13-27(26(33)17-24)39-31-37-18-21(2)29(40-31)23-8-11-25(12-9-23)43-32(34,35)36/h6-13,16-18H,3-5,14-15,19H2,1-2H3,(H,38,42)(H,37,39,40).
What are the key properties of 3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 593.63 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 77108389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).