2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide

C27H24F6N4O3S — CID 44524461

IUPAC2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23F3N4OS.C2HF3O2/c26-25(27,28)18-5-6-19-20(13-18)31-24(30-19)22-8-7-21(34-22)16-3-1-15(2-4-16)14-32-11-9-17(10-12-32)23(29)33;3-2(4,5)1(6)7/h1-8,13,17H,9-12,14H2,(H2,29,33)(H,30,31);(H,6,7)
InChIKeyVXUYWFMPRQAKDU-UHFFFAOYSA-N
MW598.57 g/mol
LogP6.31
Rot. Bonds5

About 2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide

2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 44524461) has the molecular formula C27H24F6N4O3S and a molecular weight of 598.57 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide
PubChem CID44524461
Molecular FormulaC27H24F6N4O3S
Molecular Weight598.57 g/mol
Exact Mass598.15
IUPAC Name2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23F3N4OS.C2HF3O2/c26-25(27,28)18-5-6-19-20(13-18)31-24(30-19)22-8-7-21(34-22)16-3-1-15(2-4-16)14-32-11-9-17(10-12-32)23(29)33;3-2(4,5)1(6)7/h1-8,13,17H,9-12,14H2,(H2,29,33)(H,30,31);(H,6,7)
InChIKeyVXUYWFMPRQAKDU-UHFFFAOYSA-N
XLogP6.31
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide (CID 44524461) is 2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)s3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is VXUYWFMPRQAKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4OS.C2HF3O2/c26-25(27,28)18-5-6-19-20(13-18)31-24(30-19)22-8-7-21(34-22)16-3-1-15(2-4-16)14-32-11-9-17(10-12-32)23(29)33;3-2(4,5)1(6)7/h1-8,13,17H,9-12,14H2,(H2,29,33)(H,30,31);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide?
2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 598.57 g/mol, XLogP of 6.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;1-[[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 44524461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).