4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide

C30H31F3N6O3 — CID 147500116

IUPAC4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide
SMILESO=C(CCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1
InChIInChI=1S/C30H31F3N6O3/c31-30(32,33)11-8-28(40)36-22-3-1-4-24(16-22)38-19-34-25-15-20(6-7-26(25)38)21-17-35-39(18-21)23-9-12-37(13-10-23)29(41)27-5-2-14-42-27/h1,3-4,6-7,15-19,23,27H,2,5,8-14H2,(H,36,40)
InChIKeyFHFYCOVHPVLFME-UHFFFAOYSA-N
MW580.61 g/mol
LogP5.51
Rot. Bonds7

About 4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide

4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide (PubChem CID 147500116) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide
PubChem CID147500116
Molecular FormulaC30H31F3N6O3
Molecular Weight580.61 g/mol
Exact Mass580.24
IUPAC Name4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide
SMILESO=C(CCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1
InChIInChI=1S/C30H31F3N6O3/c31-30(32,33)11-8-28(40)36-22-3-1-4-24(16-22)38-19-34-25-15-20(6-7-26(25)38)21-17-35-39(18-21)23-9-12-37(13-10-23)29(41)27-5-2-14-42-27/h1,3-4,6-7,15-19,23,27H,2,5,8-14H2,(H,36,40)
InChIKeyFHFYCOVHPVLFME-UHFFFAOYSA-N
XLogP5.51
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[7-[1-(Oxolan-3-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68161854
US10214537, Example 700
CID 130363175
US10214537, Example 727
CID 130363202
4-[3-[4-Amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,2-dimethylmorpholin-3-one
CID 137641383
4-[3-[4-Amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]morpholin-3-one
CID 137642662
N-[(3S)-1-[7-methyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-yl]oxolane-2-carboxamide
CID 145979658
N-[3-(7-{1-[1-(tetrahydrofuran-2-ylacetyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57384358
N-(Tetrahydrofuran-2-ylmethyl)-2-(4-{1-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]-1H-benzimidazol-5-yl}phenyl)propanamide
CID 57386921
N-[3-(5-{1-[1-(Cyclopropylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl}-1H-benzimidazol-1-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57386924
N-{3-[5-(1-{1-[(1-Methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-4-yl)-1H-benzimidazol-1-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57387172
US10213427, Example 25
CID 57387174
US10213427, Example 26
CID 57387175

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide (CID 147500116) is 4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide is O=C(CCC(F)(F)F)Nc1cccc(-n2cnc3cc(-c4cnn(C5CCN(C(=O)C6CCCO6)CC5)c4)ccc32)c1.
What is the InChIKey of 4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide?
The InChIKey is FHFYCOVHPVLFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c31-30(32,33)11-8-28(40)36-22-3-1-4-24(16-22)38-19-34-25-15-20(6-7-26(25)38)21-17-35-39(18-21)23-9-12-37(13-10-23)29(41)27-5-2-14-42-27/h1,3-4,6-7,15-19,23,27H,2,5,8-14H2,(H,36,40).
What are the key properties of 4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide?
4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide has a molecular weight of 580.61 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[3-[5-[1-[1-(oxolane-2-carbonyl)piperidin-4-yl]pyrazol-4-yl]benzimidazol-1-yl]phenyl]butanamide is sourced from PubChem (CID 147500116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).