(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide

C15H20ClF3N2O2 — CID 7535378

IUPAC(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C15H20ClF3N2O2/c16-14-4-9-1-10(5-14)3-13(2-9,7-14)12(23)20-6-11(22)21-8-15(17,18)19/h9-10H,1-8H2,(H,20,23)(H,21,22)/t9-,10-,13?,14?/m0/s1
InChIKeyZTAAQWVQFGFDFI-MBFGLIKCSA-N
MW352.78 g/mol
LogP2.36
Rot. Bonds4

About (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide

(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide (PubChem CID 7535378) has the molecular formula C15H20ClF3N2O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
PubChem CID7535378
Molecular FormulaC15H20ClF3N2O2
Molecular Weight352.78 g/mol
Exact Mass352.12
IUPAC Name(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)NCC(F)(F)F
InChIInChI=1S/C15H20ClF3N2O2/c16-14-4-9-1-10(5-14)3-13(2-9,7-14)12(23)20-6-11(22)21-8-15(17,18)19/h9-10H,1-8H2,(H,20,23)(H,21,22)/t9-,10-,13?,14?/m0/s1
InChIKeyZTAAQWVQFGFDFI-MBFGLIKCSA-N
XLogP2.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 23350801
(5S,7R)-3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 9393302
(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-(2-oxo-2-piperidin-1-ylethyl)adamantane-1-carboxamide
CID 17410513
(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide
CID 98405450
(5S,7R)-3-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 9412401
(5S,7R)-3-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]adamantane-1-carboxamide
CID 9404995
2-(1-adamantyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 7601341
(5R,7R)-3-chloro-N-[(4-fluorophenyl)methyl]adamantane-1-carboxamide
CID 98368951
2-[[3-(trifluoromethyl)adamantane-1-carbonyl]amino]acetic acid
CID 119350268
(5S,7R)-3-chloro-N-[2-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
CID 7600751

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide (CID 7535378) is (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)NCC(F)(F)F.
What is the InChIKey of (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide?
The InChIKey is ZTAAQWVQFGFDFI-MBFGLIKCSA-N. The full InChI is InChI=1S/C15H20ClF3N2O2/c16-14-4-9-1-10(5-14)3-13(2-9,7-14)12(23)20-6-11(22)21-8-15(17,18)19/h9-10H,1-8H2,(H,20,23)(H,21,22)/t9-,10-,13?,14?/m0/s1.
What are the key properties of (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide?
(5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide has a molecular weight of 352.78 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 7535378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).