(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

C27H32ClN3O3 — CID 23646491

IUPAC(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)NCc1ccncc1)(C3)C2
InChIInChI=1S/C27H32ClN3O3/c1-26(2,34-22-5-3-21(28)4-6-22)24(32)31-23-19-11-18-12-20(23)15-27(13-18,14-19)25(33)30-16-17-7-9-29-10-8-17/h3-10,18-20,23H,11-16H2,1-2H3,(H,30,33)(H,31,32)/t18?,19-,20?,23?,27?/m1/s1
InChIKeyACTSGYPIYRZKBB-JLUCHCRZSA-N
MW482.02 g/mol
LogP4.52
Rot. Bonds7

About (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide (PubChem CID 23646491) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
PubChem CID23646491
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)NCc1ccncc1)(C3)C2
InChIInChI=1S/C27H32ClN3O3/c1-26(2,34-22-5-3-21(28)4-6-22)24(32)31-23-19-11-18-12-20(23)15-27(13-18,14-19)25(33)30-16-17-7-9-29-10-8-17/h3-10,18-20,23H,11-16H2,1-2H3,(H,30,33)(H,31,32)/t18?,19-,20?,23?,27?/m1/s1
InChIKeyACTSGYPIYRZKBB-JLUCHCRZSA-N
XLogP4.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide?
The IUPAC name of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide (CID 23646491) is (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide.
What is the SMILES notation for (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide?
The canonical SMILES for (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)NCc1ccncc1)(C3)C2.
What is the InChIKey of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide?
The InChIKey is ACTSGYPIYRZKBB-JLUCHCRZSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c1-26(2,34-22-5-3-21(28)4-6-22)24(32)31-23-19-11-18-12-20(23)15-27(13-18,14-19)25(33)30-16-17-7-9-29-10-8-17/h3-10,18-20,23H,11-16H2,1-2H3,(H,30,33)(H,31,32)/t18?,19-,20?,23?,27?/m1/s1.
What are the key properties of (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide?
(3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide has a molecular weight of 482.02 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide is sourced from PubChem (CID 23646491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).