N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

C27H28F3N7O2S — CID 58366743

IUPACN-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN5CCCC5)c4OC)ccc3C)nn2)s1
InChIInChI=1S/C27H28F3N7O2S/c1-16-6-7-17(11-22(16)37-15-21(34-35-37)23-13-32-26(31-2)40-23)25(38)33-20-12-19(27(28,29)30)10-18(24(20)39-3)14-36-8-4-5-9-36/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,31,32)(H,33,38)
InChIKeyOXLNFXVFLGVZMX-UHFFFAOYSA-N
MW571.63 g/mol
LogP5.62
Rot. Bonds8

About N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide

N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (PubChem CID 58366743) has the molecular formula C27H28F3N7O2S and a molecular weight of 571.63 g/mol. Its IUPAC name is N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
PubChem CID58366743
Molecular FormulaC27H28F3N7O2S
Molecular Weight571.63 g/mol
Exact Mass571.20
IUPAC NameN-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
SMILESCNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN5CCCC5)c4OC)ccc3C)nn2)s1
InChIInChI=1S/C27H28F3N7O2S/c1-16-6-7-17(11-22(16)37-15-21(34-35-37)23-13-32-26(31-2)40-23)25(38)33-20-12-19(27(28,29)30)10-18(24(20)39-3)14-36-8-4-5-9-36/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,31,32)(H,33,38)
InChIKeyOXLNFXVFLGVZMX-UHFFFAOYSA-N
XLogP5.62
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The IUPAC name of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide (CID 58366743) is N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide.
What is the SMILES notation for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The canonical SMILES for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN5CCCC5)c4OC)ccc3C)nn2)s1.
What is the InChIKey of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
The InChIKey is OXLNFXVFLGVZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2S/c1-16-6-7-17(11-22(16)37-15-21(34-35-37)23-13-32-26(31-2)40-23)25(38)33-20-12-19(27(28,29)30)10-18(24(20)39-3)14-36-8-4-5-9-36/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,31,32)(H,33,38).
What are the key properties of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide?
N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide has a molecular weight of 571.63 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide is sourced from PubChem (CID 58366743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).