3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C27H24F5N7O2S — CID 58367052

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC(F)(F)C5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H24F5N7O2S/c1-15-3-4-18(9-22(15)39-13-21(36-37-39)23-11-33-25(42-23)34-16(2)40)24(41)35-20-8-17(7-19(10-20)27(30,31)32)12-38-6-5-26(28,29)14-38/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,35,41)(H,33,34,40)
InChIKeyNFIUMSUUZMSXER-UHFFFAOYSA-N
MW605.59 g/mol
LogP5.77
Rot. Bonds7

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

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58367052) has the molecular formula C27H24F5N7O2S and a molecular weight of 605.59 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58367052
Molecular FormulaC27H24F5N7O2S
Molecular Weight605.59 g/mol
Exact Mass605.16
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC(F)(F)C5)cc(C(F)(F)F)c4)ccc3C)nn2)s1
InChIInChI=1S/C27H24F5N7O2S/c1-15-3-4-18(9-22(15)39-13-21(36-37-39)23-11-33-25(42-23)34-16(2)40)24(41)35-20-8-17(7-19(10-20)27(30,31)32)12-38-6-5-26(28,29)14-38/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,35,41)(H,33,34,40)
InChIKeyNFIUMSUUZMSXER-UHFFFAOYSA-N
XLogP5.77
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58367052) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCC(F)(F)C5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.
What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is NFIUMSUUZMSXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N7O2S/c1-15-3-4-18(9-22(15)39-13-21(36-37-39)23-11-33-25(42-23)34-16(2)40)24(41)35-20-8-17(7-19(10-20)27(30,31)32)12-38-6-5-26(28,29)14-38/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,35,41)(H,33,34,40).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 605.59 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58367052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).