4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide

C21H22F7N3O3 — CID 139304080

IUPAC4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide
SMILESC/C(F)=C\C=C(/C)n1c(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)nc2ccc(C(C)(C)O)cc21
InChIInChI=1S/C21H22F7N3O3/c1-11(22)5-6-12(2)31-15-9-13(18(3,4)33)7-8-14(15)29-17(31)30-16(32)10-19(34,20(23,24)25)21(26,27)28/h5-9,33-34H,10H2,1-4H3,(H,29,30,32)/b11-5+,12-6+
InChIKeyBKGBCANJMRVNGT-YDWXAUTNSA-N
MW497.41 g/mol
LogP5.18
Rot. Bonds6

About 4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide

4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide (PubChem CID 139304080) has the molecular formula C21H22F7N3O3 and a molecular weight of 497.41 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide
PubChem CID139304080
Molecular FormulaC21H22F7N3O3
Molecular Weight497.41 g/mol
Exact Mass497.15
IUPAC Name4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide
SMILESC/C(F)=C\C=C(/C)n1c(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)nc2ccc(C(C)(C)O)cc21
InChIInChI=1S/C21H22F7N3O3/c1-11(22)5-6-12(2)31-15-9-13(18(3,4)33)7-8-14(15)29-17(31)30-16(32)10-19(34,20(23,24)25)21(26,27)28/h5-9,33-34H,10H2,1-4H3,(H,29,30,32)/b11-5+,12-6+
InChIKeyBKGBCANJMRVNGT-YDWXAUTNSA-N
XLogP5.18
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide (CID 139304080) is 4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide is C/C(F)=C\C=C(/C)n1c(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)nc2ccc(C(C)(C)O)cc21.
What is the InChIKey of 4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide?
The InChIKey is BKGBCANJMRVNGT-YDWXAUTNSA-N. The full InChI is InChI=1S/C21H22F7N3O3/c1-11(22)5-6-12(2)31-15-9-13(18(3,4)33)7-8-14(15)29-17(31)30-16(32)10-19(34,20(23,24)25)21(26,27)28/h5-9,33-34H,10H2,1-4H3,(H,29,30,32)/b11-5+,12-6+.
What are the key properties of 4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide?
4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide has a molecular weight of 497.41 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide is sourced from PubChem (CID 139304080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).