2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid

C31H29ClN2O4 — CID 53385677

IUPAC2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C34CC5CC(CC(C5)C3)C4)c(C(=O)O)c2)nc1
InChIInChI=1S/C31H29ClN2O4/c1-34(23-5-3-22(32)4-6-23)24-7-9-27(33-17-24)28(35)21-2-8-25(26(13-21)30(37)38)29(36)31-14-18-10-19(15-31)12-20(11-18)16-31/h2-9,13,17-20H,10-12,14-16H2,1H3,(H,37,38)
InChIKeyLTRUKFLUBBAKFB-UHFFFAOYSA-N
MW529.04 g/mol
LogP6.83
Rot. Bonds7

About 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid

2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid (PubChem CID 53385677) has the molecular formula C31H29ClN2O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
PubChem CID53385677
Molecular FormulaC31H29ClN2O4
Molecular Weight529.04 g/mol
Exact Mass528.18
IUPAC Name2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C34CC5CC(CC(C5)C3)C4)c(C(=O)O)c2)nc1
InChIInChI=1S/C31H29ClN2O4/c1-34(23-5-3-22(32)4-6-23)24-7-9-27(33-17-24)28(35)21-2-8-25(26(13-21)30(37)38)29(36)31-14-18-10-19(15-31)12-20(11-18)16-31/h2-9,13,17-20H,10-12,14-16H2,1H3,(H,37,38)
InChIKeyLTRUKFLUBBAKFB-UHFFFAOYSA-N
XLogP6.83
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?
The IUPAC name of 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid (CID 53385677) is 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid.
What is the SMILES notation for 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?
The canonical SMILES for 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(C(=O)C34CC5CC(CC(C5)C3)C4)c(C(=O)O)c2)nc1.
What is the InChIKey of 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?
The InChIKey is LTRUKFLUBBAKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O4/c1-34(23-5-3-22(32)4-6-23)24-7-9-27(33-17-24)28(35)21-2-8-25(26(13-21)30(37)38)29(36)31-14-18-10-19(15-31)12-20(11-18)16-31/h2-9,13,17-20H,10-12,14-16H2,1H3,(H,37,38).
What are the key properties of 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid?
2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid has a molecular weight of 529.04 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyl)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid is sourced from PubChem (CID 53385677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).