N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

C27H27F3N4O4 — CID 53300679

IUPACN-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N4O2.C2HF3O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31;3-2(4,5)1(6)7/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31);(H,6,7)
InChIKeyPJNQJFUIFZWXTP-UHFFFAOYSA-N
MW528.53 g/mol
LogP4.18
Rot. Bonds5

About N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53300679) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53300679
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC NameN-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N4O2.C2HF3O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31;3-2(4,5)1(6)7/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31);(H,6,7)
InChIKeyPJNQJFUIFZWXTP-UHFFFAOYSA-N
XLogP4.18
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 53300679) is N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PJNQJFUIFZWXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C2HF3O2/c30-24(20-10-9-18-5-1-2-6-19(18)17-20)26-13-16-28-14-11-21(12-15-28)29-23-8-4-3-7-22(23)27-25(29)31;3-2(4,5)1(6)7/h1-10,17,21H,11-16H2,(H,26,30)(H,27,31);(H,6,7).
What are the key properties of N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 528.53 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).