4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C31H32F3N7O2 — CID 58366343

IUPAC4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C31H32F3N7O2/c1-21-4-5-23(30(42)36-26-13-22(19-39-6-2-3-7-39)12-25(16-26)31(32,33)34)15-29(21)41-20-28(37-38-41)24-14-27(18-35-17-24)40-8-10-43-11-9-40/h4-5,12-18,20H,2-3,6-11,19H2,1H3,(H,36,42)
InChIKeyCKFWVJBKZZSCRJ-UHFFFAOYSA-N
MW591.64 g/mol
LogP5.34
Rot. Bonds7

About 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366343) has the molecular formula C31H32F3N7O2 and a molecular weight of 591.64 g/mol. Its IUPAC name is 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366343
Molecular FormulaC31H32F3N7O2
Molecular Weight591.64 g/mol
Exact Mass591.26
IUPAC Name4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C31H32F3N7O2/c1-21-4-5-23(30(42)36-26-13-22(19-39-6-2-3-7-39)12-25(16-26)31(32,33)34)15-29(21)41-20-28(37-38-41)24-14-27(18-35-17-24)40-8-10-43-11-9-40/h4-5,12-18,20H,2-3,6-11,19H2,1H3,(H,36,42)
InChIKeyCKFWVJBKZZSCRJ-UHFFFAOYSA-N
XLogP5.34
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366343) is 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CKFWVJBKZZSCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O2/c1-21-4-5-23(30(42)36-26-13-22(19-39-6-2-3-7-39)12-25(16-26)31(32,33)34)15-29(21)41-20-28(37-38-41)24-14-27(18-35-17-24)40-8-10-43-11-9-40/h4-5,12-18,20H,2-3,6-11,19H2,1H3,(H,36,42).
What are the key properties of 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 591.64 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).