(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

C23H25ClN2O — CID 71587865

IUPAC(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
SMILESO=C(NCc1ccncc1)C12CC3C[C@H](C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)/t17-,18?,22?,23?/m0/s1
InChIKeyCAOTVXGYTWCKQE-RZTFFZPQSA-N
MW380.92 g/mol
LogP4.89
Rot. Bonds4

About (7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide (PubChem CID 71587865) has the molecular formula C23H25ClN2O and a molecular weight of 380.92 g/mol. Its IUPAC name is (7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
PubChem CID71587865
Molecular FormulaC23H25ClN2O
Molecular Weight380.92 g/mol
Exact Mass380.17
IUPAC Name(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
SMILESO=C(NCc1ccncc1)C12CC3C[C@H](C1)CC(c1ccc(Cl)cc1)(C3)C2
InChIInChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)/t17-,18?,22?,23?/m0/s1
InChIKeyCAOTVXGYTWCKQE-RZTFFZPQSA-N
XLogP4.89
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-N-[(3,4-dihydroxyphenyl)methyl]adamantane-1-carboxamide
CID 15983462
7-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)tricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 166802434
(5S,7R)-3-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]adamantane-1-carboxamide
CID 102341548
3-(4-chlorophenyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]adamantane-1-carboxamide
CID 15983341
3-(4-chlorophenyl)adamantane-1-carboxylic acid;[3-(4-chlorophenyl)-1-adamantyl]-imidazol-1-ylmethanone;3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide;deuterio(iodo)methane;hydroxymethanone;methane;pyridin-4-ylmethanamine
CID 157102855
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98431869
N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 119408280
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
3-phenyl-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 52990919
N-[[3-(4-chlorophenyl)-1-adamantyl]methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 15981922
(5S,7S)-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyladamantane-1-carboxamide
CID 98367386
3-(4-chlorophenyl)-N-[(3,4-difluorophenyl)-difluoromethyl]adamantane-1-carboxamide
CID 25000274

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide?
The IUPAC name of (7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide (CID 71587865) is (7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide.
What is the SMILES notation for (7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide?
The canonical SMILES for (7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide is O=C(NCc1ccncc1)C12CC3C[C@H](C1)CC(c1ccc(Cl)cc1)(C3)C2.
What is the InChIKey of (7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide?
The InChIKey is CAOTVXGYTWCKQE-RZTFFZPQSA-N. The full InChI is InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)/t17-,18?,22?,23?/m0/s1.
What are the key properties of (7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide?
(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide has a molecular weight of 380.92 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide is sourced from PubChem (CID 71587865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).