(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide

C20H24ClFN2O2 — CID 9393302

IUPAC(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)NCc1ccc(F)cc1
InChIInChI=1S/C20H24ClFN2O2/c21-20-8-14-5-15(9-20)7-19(6-14,12-20)18(26)24-11-17(25)23-10-13-1-3-16(22)4-2-13/h1-4,14-15H,5-12H2,(H,23,25)(H,24,26)/t14-,15+,19?,20?
InChIKeySVTKLMWLWSQVHM-JNKARSBBSA-N
MW378.88 g/mol
LogP3.14
Rot. Bonds5

About (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide

(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 9393302) has the molecular formula C20H24ClFN2O2 and a molecular weight of 378.88 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID9393302
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC Name(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)NCc1ccc(F)cc1
InChIInChI=1S/C20H24ClFN2O2/c21-20-8-14-5-15(9-20)7-19(6-14,12-20)18(26)24-11-17(25)23-10-13-1-3-16(22)4-2-13/h1-4,14-15H,5-12H2,(H,23,25)(H,24,26)/t14-,15+,19?,20?
InChIKeySVTKLMWLWSQVHM-JNKARSBBSA-N
XLogP3.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 9412401
(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
CID 7535378
(5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 23350801
(5S,7R)-3-chloro-N-[2-(cyclopentylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 9214078
(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 23350542
3-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]adamantane-1-carboxamide
CID 45351898
N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18111449
(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
CID 7600751
N-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997698
(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide
CID 98405450

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide (CID 9393302) is (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)NCc1ccc(F)cc1.
What is the InChIKey of (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is SVTKLMWLWSQVHM-JNKARSBBSA-N. The full InChI is InChI=1S/C20H24ClFN2O2/c21-20-8-14-5-15(9-20)7-19(6-14,12-20)18(26)24-11-17(25)23-10-13-1-3-16(22)4-2-13/h1-4,14-15H,5-12H2,(H,23,25)(H,24,26)/t14-,15+,19?,20?.
What are the key properties of (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 378.88 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 9393302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).