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

C28H28F3N7O3S — CID 58366704

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCCC2)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H28F3N7O3S/c1-16-6-7-18(11-23(16)38-15-22(35-36-38)24-13-32-27(42-24)33-17(2)39)26(40)34-20-10-19(14-37-8-4-5-9-37)25(41-3)21(12-20)28(29,30)31/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,34,40)(H,32,33,39)
InChIKeyVTNDMNQNIWDTHD-UHFFFAOYSA-N
MW599.64 g/mol
LogP5.53
Rot. Bonds8

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

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366704) has the molecular formula C28H28F3N7O3S and a molecular weight of 599.64 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366704
Molecular FormulaC28H28F3N7O3S
Molecular Weight599.64 g/mol
Exact Mass599.19
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN2CCCC2)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H28F3N7O3S/c1-16-6-7-18(11-23(16)38-15-22(35-36-38)24-13-32-27(42-24)33-17(2)39)26(40)34-20-10-19(14-37-8-4-5-9-37)25(41-3)21(12-20)28(29,30)31/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,34,40)(H,32,33,39)
InChIKeyVTNDMNQNIWDTHD-UHFFFAOYSA-N
XLogP5.53
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366704) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN2CCCC2)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is VTNDMNQNIWDTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3S/c1-16-6-7-18(11-23(16)38-15-22(35-36-38)24-13-32-27(42-24)33-17(2)39)26(40)34-20-10-19(14-37-8-4-5-9-37)25(41-3)21(12-20)28(29,30)31/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,34,40)(H,32,33,39).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 599.64 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).