6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

C25H21ClF3N3O4 — CID 53470056

IUPAC6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2ccccc2c1)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C23H20ClN3O2.C2HF3O2/c24-18-7-8-21-20(14-18)25-23(29)27(21)19-9-11-26(12-10-19)22(28)17-6-5-15-3-1-2-4-16(15)13-17;3-2(4,5)1(6)7/h1-8,13-14,19H,9-12H2,(H,25,29);(H,6,7)
InChIKeyRCFPOUXGRKCGEU-UHFFFAOYSA-N
MW519.91 g/mol
LogP5.25
Rot. Bonds2

About 6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid

6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 53470056) has the molecular formula C25H21ClF3N3O4 and a molecular weight of 519.91 g/mol. Its IUPAC name is 6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID53470056
Molecular FormulaC25H21ClF3N3O4
Molecular Weight519.91 g/mol
Exact Mass519.12
IUPAC Name6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc2ccccc2c1)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C23H20ClN3O2.C2HF3O2/c24-18-7-8-21-20(14-18)25-23(29)27(21)19-9-11-26(12-10-19)22(28)17-6-5-15-3-1-2-4-16(15)13-17;3-2(4,5)1(6)7/h1-8,13-14,19H,9-12H2,(H,25,29);(H,6,7)
InChIKeyRCFPOUXGRKCGEU-UHFFFAOYSA-N
XLogP5.25
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.91
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-[1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44589500
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
6-chloro-3-[1-(furan-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968093
3-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44757731
6-chloro-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968064
6-chloro-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968096
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
N-[(2S)-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]naphthalene-2-carboxamide
CID 25105713
3-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 142654855
3-(4-hydroxycyclohexyl)-6-(4-phenylpiperidine-1-carbonyl)-1H-benzimidazol-2-one
CID 119074354
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid (CID 53470056) is 6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc2ccccc2c1)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.
What is the InChIKey of 6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RCFPOUXGRKCGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2.C2HF3O2/c24-18-7-8-21-20(14-18)25-23(29)27(21)19-9-11-26(12-10-19)22(28)17-6-5-15-3-1-2-4-16(15)13-17;3-2(4,5)1(6)7/h1-8,13-14,19H,9-12H2,(H,25,29);(H,6,7).
What are the key properties of 6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid?
6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 519.91 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53470056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).