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

C19H22ClFN2O2 — CID 9412401

IUPAC(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1cccc(F)c1
InChIInChI=1S/C19H22ClFN2O2/c20-19-8-12-4-13(9-19)7-18(6-12,11-19)17(25)22-10-16(24)23-15-3-1-2-14(21)5-15/h1-3,5,12-13H,4,6-11H2,(H,22,25)(H,23,24)/t12-,13+,18?,19?
InChIKeyLBKIXIFWGMVQCE-NFAYLAGKSA-N
MW364.85 g/mol
LogP3.46
Rot. Bonds4

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

(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 9412401) has the molecular formula C19H22ClFN2O2 and a molecular weight of 364.85 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
PubChem CID9412401
Molecular FormulaC19H22ClFN2O2
Molecular Weight364.85 g/mol
Exact Mass364.14
IUPAC Name(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1cccc(F)c1
InChIInChI=1S/C19H22ClFN2O2/c20-19-8-12-4-13(9-19)7-18(6-12,11-19)17(25)22-10-16(24)23-15-3-1-2-14(21)5-15/h1-3,5,12-13H,4,6-11H2,(H,22,25)(H,23,24)/t12-,13+,18?,19?
InChIKeyLBKIXIFWGMVQCE-NFAYLAGKSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.46
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

(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 9393302
(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 9404995
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
CID 7535378
(5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide
CID 98651356
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
N-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 38044635
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
(5S,7R)-3-chloro-N-[2-(cyclopentylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 9214078
N-[2-[3-[(2-fluorophenyl)sulfamoyl]anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 4826830
N-[2-[2-(3-fluorophenoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 55980707

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide (CID 9412401) is (5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1cccc(F)c1.
What is the InChIKey of (5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is LBKIXIFWGMVQCE-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H22ClFN2O2/c20-19-8-12-4-13(9-19)7-18(6-12,11-19)17(25)22-10-16(24)23-15-3-1-2-14(21)5-15/h1-3,5,12-13H,4,6-11H2,(H,22,25)(H,23,24)/t12-,13+,18?,19?.
What are the key properties of (5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 364.85 g/mol, XLogP of 3.46, 4 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-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 9412401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).