3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide

C25H27F3N4O2S — CID 68874360

IUPAC3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
SMILESCn1c(=O)sc2ccc(C(CC3CC3)C3(C(=O)NCc4cncc(C(F)(F)F)c4)CCNC3)cc21
InChIInChI=1S/C25H27F3N4O2S/c1-32-20-10-17(4-5-21(20)35-23(32)34)19(9-15-2-3-15)24(6-7-29-14-24)22(33)31-12-16-8-18(13-30-11-16)25(26,27)28/h4-5,8,10-11,13,15,19,29H,2-3,6-7,9,12,14H2,1H3,(H,31,33)
InChIKeyMHACCILLXXVJET-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.19
Rot. Bonds7

About 3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide

3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 68874360) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is 3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
PubChem CID68874360
Molecular FormulaC25H27F3N4O2S
Molecular Weight504.58 g/mol
Exact Mass504.18
IUPAC Name3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide
SMILESCn1c(=O)sc2ccc(C(CC3CC3)C3(C(=O)NCc4cncc(C(F)(F)F)c4)CCNC3)cc21
InChIInChI=1S/C25H27F3N4O2S/c1-32-20-10-17(4-5-21(20)35-23(32)34)19(9-15-2-3-15)24(6-7-29-14-24)22(33)31-12-16-8-18(13-30-11-16)25(26,27)28/h4-5,8,10-11,13,15,19,29H,2-3,6-7,9,12,14H2,1H3,(H,31,33)
InChIKeyMHACCILLXXVJET-UHFFFAOYSA-N
XLogP4.19
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide (CID 68874360) is 3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide is Cn1c(=O)sc2ccc(C(CC3CC3)C3(C(=O)NCc4cncc(C(F)(F)F)c4)CCNC3)cc21.
What is the InChIKey of 3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is MHACCILLXXVJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c1-32-20-10-17(4-5-21(20)35-23(32)34)19(9-15-2-3-15)24(6-7-29-14-24)22(33)31-12-16-8-18(13-30-11-16)25(26,27)28/h4-5,8,10-11,13,15,19,29H,2-3,6-7,9,12,14H2,1H3,(H,31,33).
What are the key properties of 3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide?
3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopropyl-1-(3-methyl-2-oxo-1,3-benzothiazol-5-yl)ethyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 68874360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).