N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide

C28H27F3N4O2S — CID 171685759

IUPACN-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc5scnc5c4)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N4O2S/c1-17(2)35-14-22(23(15-35)28(29,30)31)26(36)33-21-6-3-18(4-7-21)19-9-11-34(12-10-19)27(37)20-5-8-25-24(13-20)32-16-38-25/h3-8,13-17,19H,9-12H2,1-2H3,(H,33,36)
InChIKeyTVOLMOHZXWXOCG-UHFFFAOYSA-N
MW540.61 g/mol
LogP6.97
Rot. Bonds5

About N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide

N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide (PubChem CID 171685759) has the molecular formula C28H27F3N4O2S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide
PubChem CID171685759
Molecular FormulaC28H27F3N4O2S
Molecular Weight540.61 g/mol
Exact Mass540.18
IUPAC NameN-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc5scnc5c4)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N4O2S/c1-17(2)35-14-22(23(15-35)28(29,30)31)26(36)33-21-6-3-18(4-7-21)19-9-11-34(12-10-19)27(37)20-5-8-25-24(13-20)32-16-38-25/h3-8,13-17,19H,9-12H2,1-2H3,(H,33,36)
InChIKeyTVOLMOHZXWXOCG-UHFFFAOYSA-N
XLogP6.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 171683860
N-[4-[1-(6-tert-butylpyridine-3-carbonyl)piperidin-4-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 171683402
5-bromo-2-methyl-3-nitro-N-[4-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171681316
N'-(2,6-dimethylphenyl)-N-[4-[1-[2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]phenyl]oxamide
CID 171683936
N-[4-[1-(2-oxo-1,3-dihydroindole-5-carbonyl)piperidin-4-yl]phenyl]-2-(trifluoromethoxy)benzamide
CID 171683080
N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820
N-[4-[1-(4-imidazol-1-ylpyridine-2-carbonyl)piperidin-4-yl]phenyl]-2-methyl-3-(trifluoromethyl)benzamide
CID 171678139
N-[5-[4-(1,3-benzothiazol-6-yl)piperidine-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 158708271
N-[4-[1-(5-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 171681203
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 171681554
3-amino-4-(1,3-benzothiazol-6-ylamino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 118430785

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide (CID 171685759) is N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc5scnc5c4)CC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide?
The InChIKey is TVOLMOHZXWXOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2S/c1-17(2)35-14-22(23(15-35)28(29,30)31)26(36)33-21-6-3-18(4-7-21)19-9-11-34(12-10-19)27(37)20-5-8-25-24(13-20)32-16-38-25/h3-8,13-17,19H,9-12H2,1-2H3,(H,33,36).
What are the key properties of N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide?
N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]phenyl]-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 171685759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).